ChemFOnt: Showing chemical card for 6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000161118)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:08 UTC

Chemfont ID

CFc000161118

Molecule Identification

Common Name

6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₅FN₂O₁₁

Average Molecular Weight

548.476

Monoisotopic Molecular Weight

548.144237796

IUPAC Name

6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-hexahydroisoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2CCC3C(C2)C(=O)N(C3=O)C2=CC3=C(OCC(=O)N3CC#C)C=C2F)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C25H25FN2O11/c1-2-5-27-15-8-14(13(26)7-16(15)37-9-17(27)29)28-22(33)11-4-3-10(6-12(11)23(28)34)38-25-20(32)18(30)19(31)21(39-25)24(35)36/h1,7-8,10-12,18-21,25,30-32H,3-6,9H2,(H,35,36)

InChI Key

RKHJLLBJDAVQGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Benzoxazinone
Isoindolone
Benzoxazine
Benzomorpholine
Isoindole or derivatives
Isoindole
Isoindoline
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
2-pyrrolidone
Pyrrolidone
Pyran
Oxazinane
Oxane
Carboxylic acid imide, n-substituted
Monosaccharide
Hydroxy acid
Aryl halide
Aryl fluoride
Tertiary carboxylic acid amide
Pyrrolidine
Dicarboximide
Carboxylic acid imide
Secondary alcohol
Lactam
Carboxamide group
Acetylide
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-1.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	183.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.13 m³·mol⁻¹	ChemAxon
Polarizability	52.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0180710

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000161118)

MOL for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000161118 (6-({2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-1,3-dioxo-octahydro-1H-isoindol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)