ChemFOnt: Showing chemical card for 2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid (CFc000161104)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:06 UTC

Chemfont ID

CFc000161104

Molecule Identification

Common Name

2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid

Definition

2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[4-(1,3-Dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetate	Generator

Chemical Formula

C₁₉H₁₇FN₂O₆

Average Molecular Weight

388.351

Monoisotopic Molecular Weight

388.107064438

IUPAC Name

2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid

Traditional Name

4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2-(prop-2-yn-1-ylamino)phenoxy(hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

OC(OC1=C(NCC#C)C=C(N2C(=O)C3=C(CCCC3)C2=O)C(F)=C1)C(O)=O

InChI Identifier

InChI=1S/C19H17FN2O6/c1-2-7-21-13-9-14(12(20)8-15(13)28-19(27)18(25)26)22-16(23)10-5-3-4-6-11(10)17(22)24/h1,8-9,19,21,27H,3-7H2,(H,25,26)

InChI Key

GDOAUPFDUPEVJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Phenylpyrrolines

Direct Parent

Phenylpyrrolines

Alternative Parents

Substituents

1-phenylpyrroline
Phenoxyacetate
Isoindolone
Isoindole or derivatives
Isoindole
Phenoxy compound
Phenylalkylamine
Aniline or substituted anilines
Phenol ether
Maleimide
Secondary aliphatic/aromatic amine
Halobenzene
Fluorobenzene
Benzenoid
Carboxylic acid imide, n-substituted
Hydroxy acid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Alpha-hydroxy acid
Pyrrole
Dicarboximide
Carboxylic acid imide
Amino acid
Lactam
Hemiacetal
Amino acid or derivatives
Acetylide
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Amine
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	0.025 g/L	ALOGPS
logP	1.47	ALOGPS
logP	0.56	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.1	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.88 m³·mol⁻¹	ChemAxon
Polarizability	38.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0180696

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-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid (CFc000161104)

MOL for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

3D MOL for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

3D SDF for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

3D-SDF for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

PDB for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

3D PDB for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

SMILES for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

INCHI for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

Structure for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)

3D Structure for CFc000161104 (2-[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-[(prop-2-yn-1-yl)amino]phenoxy]-2-hydroxyacetic acid)