4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid

C26H16Cl2FN3O2 — CID 24937045

IUPAC4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2Cl)=NC3)cc1
InChIInChI=1S/C26H16Cl2FN3O2/c27-16-7-10-18-19(12-16)25(23-20(28)2-1-3-21(23)29)30-13-15-6-11-22(32-24(15)18)31-17-8-4-14(5-9-17)26(33)34/h1-12H,13H2,(H,31,32)(H,33,34)
InChIKeyGACWMXBOLSHNFX-UHFFFAOYSA-N
MW492.34 g/mol
LogP6.99
Rot. Bonds4

About 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid

4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid (PubChem CID 24937045) has the molecular formula C26H16Cl2FN3O2 and a molecular weight of 492.34 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid
PubChem CID24937045
Molecular FormulaC26H16Cl2FN3O2
Molecular Weight492.34 g/mol
Exact Mass491.06
IUPAC Name4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2Cl)=NC3)cc1
InChIInChI=1S/C26H16Cl2FN3O2/c27-16-7-10-18-19(12-16)25(23-20(28)2-1-3-21(23)29)30-13-15-6-11-22(32-24(15)18)31-17-8-4-14(5-9-17)26(33)34/h1-12H,13H2,(H,31,32)(H,33,34)
InChIKeyGACWMXBOLSHNFX-UHFFFAOYSA-N
XLogP6.99
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
[4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 70888599
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 24936912
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
CID 134564958
4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
CID 160550806
N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane
CID 158094355
1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-(dimethylamino)propan-2-one
CID 149409588
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
CID 159753952
(3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 143138036
[2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane
CID 157456213

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid (CID 24937045) is 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ccc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2Cl)=NC3)cc1.
What is the InChIKey of 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid?
The InChIKey is GACWMXBOLSHNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FN3O2/c27-16-7-10-18-19(12-16)25(23-20(28)2-1-3-21(23)29)30-13-15-6-11-22(32-24(15)18)31-17-8-4-14(5-9-17)26(33)34/h1-12H,13H2,(H,31,32)(H,33,34).
What are the key properties of 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid?
4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid has a molecular weight of 492.34 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid is sourced from PubChem (CID 24937045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).