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

C29H22ClN3O4 — CID 148856500

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-3-ylbenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1cccnc1
InChIInChI=1S/C29H22ClN3O4/c30-21-7-9-23-20(13-21)14-27(34)26(15-22-5-1-2-11-32-22)33(28(23)35)17-18-6-8-24(29(36)37)25(12-18)19-4-3-10-31-16-19/h1-13,16,26H,14-15,17H2,(H,36,37)/t26-/m1/s1
InChIKeyOYLWROUZUNOXPG-AREMUKBSSA-N
MW511.97 g/mol
LogP4.87
Rot. Bonds6

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-3-ylbenzoic acid (PubChem CID 148856500) has the molecular formula C29H22ClN3O4 and a molecular weight of 511.97 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-pyridin-3-ylbenzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-3-ylbenzoic acid
PubChem CID148856500
Molecular FormulaC29H22ClN3O4
Molecular Weight511.97 g/mol
Exact Mass511.13
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-3-ylbenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1cccnc1
InChIInChI=1S/C29H22ClN3O4/c30-21-7-9-23-20(13-21)14-27(34)26(15-22-5-1-2-11-32-22)33(28(23)35)17-18-6-8-24(29(36)37)25(12-18)19-4-3-10-31-16-19/h1-13,16,26H,14-15,17H2,(H,36,37)/t26-/m1/s1
InChIKeyOYLWROUZUNOXPG-AREMUKBSSA-N
XLogP4.87
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-3-ylbenzoic 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-pyridin-3-ylbenzoic 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-pyridin-3-ylbenzoic acid (CID 148856500) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-3-ylbenzoic 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-pyridin-3-ylbenzoic 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-pyridin-3-ylbenzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1cccnc1.
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-pyridin-3-ylbenzoic acid?
The InChIKey is OYLWROUZUNOXPG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H22ClN3O4/c30-21-7-9-23-20(13-21)14-27(34)26(15-22-5-1-2-11-32-22)33(28(23)35)17-18-6-8-24(29(36)37)25(12-18)19-4-3-10-31-16-19/h1-13,16,26H,14-15,17H2,(H,36,37)/t26-/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-pyridin-3-ylbenzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-3-ylbenzoic acid has a molecular weight of 511.97 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-3-ylbenzoic acid is sourced from PubChem (CID 148856500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).