ChemFOnt: Showing chemical card for 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid (CFc000234330)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:07 UTC

Chemfont ID

CFc000234330

Molecule Identification

Common Name

4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

Definition

4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review very few articles have been published on 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-D][2]benzazepin-2-yl]amino]benzoate	Generator
4-((9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimidol(5,4-D)(2)benzazepin-2-yl)amino)benzoic acid	HMDB
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoate	HMDB

Chemical Formula

C₂₅H₁₅ClF₂N₄O₂

Average Molecular Weight

476.862

Monoisotopic Molecular Weight

476.085159861

IUPAC Name

4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

Traditional Name

4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1

InChI Identifier

InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

InChI Key

HHFBDROWDBDFBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Benzoic acid
Benzoic acid or derivatives
Aniline or substituted anilines
Benzoyl
Azepine
Halobenzene
Fluorobenzene
Aminopyrimidine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Aryl chloride
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Organofluoride
Organochloride
Imine
Organohalogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00087 g/L	ALOGPS
logP	5.2	ALOGPS
logP	6.07	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.5 m³·mol⁻¹	ChemAxon
Polarizability	46.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0254805

DrugBank ID

DB13061

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9887370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11712649

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid (CFc000234330)

MOL for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D MOL for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D SDF for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D-SDF for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

PDB for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D PDB for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

SMILES for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

INCHI for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

Structure for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D Structure for CFc000234330 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)