ChemFOnt: Showing chemical card for {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-4-yl}oxidanesulfonic acid (CFc000161117)

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

CFc000161117

Molecule Identification

Common Name

{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-4-yl}oxidanesulfonic acid

Definition

{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-4-yl}oxidanesulfonic acid belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on {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-4-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{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-4-yl}oxidanesulfonate	Generator
{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-4-yl}oxidanesulphonate	Generator
{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-4-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₁₇FN₂O₈S

Average Molecular Weight

452.41

Monoisotopic Molecular Weight

452.068964852

IUPAC Name

{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-4-yl}oxidanesulfonic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1CCCC2C1C(=O)N(C2=O)C1=CC2=C(OCC(=O)N2CC#C)C=C1F

InChI Identifier

InChI=1S/C19H17FN2O8S/c1-2-6-21-13-8-12(11(20)7-15(13)29-9-16(21)23)22-18(24)10-4-3-5-14(17(10)19(22)25)30-31(26,27)28/h1,7-8,10,14,17H,3-6,9H2,(H,26,27,28)

InChI Key

SGEDOZSRATWDKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Benzoxazinones

Direct Parent

Benzoxazinones

Alternative Parents

Substituents

Benzoxazinone
Isoindolone
Benzomorpholine
Isoindole or derivatives
Isoindole
Isoindoline
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
2-pyrrolidone
Pyrrolidone
Oxazinane
Carboxylic acid imide, n-substituted
Aryl halide
Aryl fluoride
Tertiary carboxylic acid amide
Pyrrolidine
Organic sulfuric acid or derivatives
Dicarboximide
Carboxylic acid imide
Lactam
Carboxamide group
Acetylide
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
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	0.073 g/L	ALOGPS
logP	0	ALOGPS
logP	-1.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	130.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.69 m³·mol⁻¹	ChemAxon
Polarizability	41.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0180709

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 {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-4-yl}oxidanesulfonic acid (CFc000161117)

MOL for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

3D MOL for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

3D SDF for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

3D-SDF for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

PDB for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

3D PDB for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

SMILES for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

INCHI for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

Structure for CFc000161117 ({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-4-yl}oxidanesulfonic acid)

3D Structure for CFc000161117 ({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-4-yl}oxidanesulfonic acid)