4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid

C30H21Cl2FN2O4 — CID 158669628

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H21Cl2FN2O4/c31-20-6-8-22-19(12-20)14-28(36)27(15-21-3-1-2-10-34-21)35(29(22)37)16-17-4-7-23(30(38)39)24(11-17)18-5-9-26(33)25(32)13-18/h1-13,27H,14-16H2,(H,38,39)/t27-/m1/s1
InChIKeyIDUDDYXXYHHZSY-HHHXNRCGSA-N
MW563.41 g/mol
LogP6.27
Rot. Bonds6

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid (PubChem CID 158669628) has the molecular formula C30H21Cl2FN2O4 and a molecular weight of 563.41 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid
PubChem CID158669628
Molecular FormulaC30H21Cl2FN2O4
Molecular Weight563.41 g/mol
Exact Mass562.09
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H21Cl2FN2O4/c31-20-6-8-22-19(12-20)14-28(36)27(15-21-3-1-2-10-34-21)35(29(22)37)16-17-4-7-23(30(38)39)24(11-17)18-5-9-26(33)25(32)13-18/h1-13,27H,14-16H2,(H,38,39)/t27-/m1/s1
InChIKeyIDUDDYXXYHHZSY-HHHXNRCGSA-N
XLogP6.27
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.41
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid (CID 158669628) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid?
The InChIKey is IDUDDYXXYHHZSY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H21Cl2FN2O4/c31-20-6-8-22-19(12-20)14-28(36)27(15-21-3-1-2-10-34-21)35(29(22)37)16-17-4-7-23(30(38)39)24(11-17)18-5-9-26(33)25(32)13-18/h1-13,27H,14-16H2,(H,38,39)/t27-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid has a molecular weight of 563.41 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(3-chloro-4-fluorophenyl)benzoic acid is sourced from PubChem (CID 158669628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).