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]acetic acid (CFc000161085)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:05 UTC

Chemfont ID

CFc000161085

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]acetic 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]acetic 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. 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]acetic acid is a strong basic compound (based on its pKa).

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]acetate	Generator

Chemical Formula

C₁₉H₁₇FN₂O₅

Average Molecular Weight

372.352

Monoisotopic Molecular Weight

372.112149818

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]acetic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)COC1=C(NCC#C)C=C(N2C(=O)C3=C(CCCC3)C2=O)C(F)=C1

InChI Identifier

InChI=1S/C19H17FN2O5/c1-2-7-21-14-9-15(13(20)8-16(14)27-10-17(23)24)22-18(25)11-5-3-4-6-12(11)19(22)26/h1,8-9,21H,3-7,10H2,(H,23,24)

InChI Key

RIQCUUNNUCWAGP-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

Phenoxyacetate
1-phenylpyrroline
Isoindolone
Aminophenyl ether
Isoindole or derivatives
Isoindole
Phenoxy compound
Phenylalkylamine
Aniline or substituted anilines
Phenol ether
Fluorobenzene
Halobenzene
Alkyl aryl ether
Maleimide
Secondary aliphatic/aromatic amine
Benzenoid
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Carboxylic acid imide
Dicarboximide
Pyrrole
Amino acid or derivatives
Lactam
Amino acid
Acetylide
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Amine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organofluoride
Organonitrogen compound
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	0.02 g/L	ALOGPS
logP	1.94	ALOGPS
logP	1.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	3.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.68 m³·mol⁻¹	ChemAxon
Polarizability	37.3 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

HMDB0180677

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]acetic acid (CFc000161085)

MOL for CFc000161085 (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]acetic acid)

3D MOL for CFc000161085 (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]acetic acid)

3D SDF for CFc000161085 (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]acetic acid)

3D-SDF for CFc000161085 (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]acetic acid)

PDB for CFc000161085 (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]acetic acid)

3D PDB for CFc000161085 (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]acetic acid)

SMILES for CFc000161085 (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]acetic acid)

INCHI for CFc000161085 (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]acetic acid)

Structure for CFc000161085 (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]acetic acid)

3D Structure for CFc000161085 (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]acetic acid)