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

C33H27ClN2O5 — CID 147259319

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(2-oxopropyl)phenyl]benzoic acid (PubChem CID 147259319) has the molecular formula C33H27ClN2O5 and a molecular weight of 567.04 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-(2-oxopropyl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(2-oxopropyl)phenyl]benzoic acid
• PubChem CID: 147259319
• Molecular Formula: C33H27ClN2O5
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.16
• IUPAC Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(2-oxopropyl)phenyl]benzoic acid
• SMILES: CC(=O)Cc1cccc(-c2cc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)ccc2C(=O)O)c1
• InChI: InChI=1S/C33H27ClN2O5/c1-20(37)13-21-5-4-6-23(14-21)29-15-22(8-10-28(29)33(40)41)19-36-30(18-26-7-2-3-12-35-26)31(38)17-24-16-25(34)9-11-27(24)32(36)39/h2-12,14-16,30H,13,17-19H2,1H3,(H,40,41)/t30-/m1/s1
• InChIKey: COFZIGNRNYBJDA-SSEXGKCCSA-N
• XLogP: 5.61
• TPSA: 104.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-oxopropyl)phenyl]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-(2-oxopropyl)phenyl]benzoic acid (CID 147259319) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(2-oxopropyl)phenyl]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-(2-oxopropyl)phenyl]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-(2-oxopropyl)phenyl]benzoic acid is CC(=O)Cc1cccc(-c2cc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)ccc2C(=O)O)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-(2-oxopropyl)phenyl]benzoic acid?

The InChIKey is COFZIGNRNYBJDA-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H27ClN2O5/c1-20(37)13-21-5-4-6-23(14-21)29-15-22(8-10-28(29)33(40)41)19-36-30(18-26-7-2-3-12-35-26)31(38)17-24-16-25(34)9-11-27(24)32(36)39/h2-12,14-16,30H,13,17-19H2,1H3,(H,40,41)/t30-/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-(2-oxopropyl)phenyl]benzoic acid?

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(2-oxopropyl)phenyl]benzoic acid has a molecular weight of 567.04 g/mol, XLogP of 5.61, 8 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-[3-(2-oxopropyl)phenyl]benzoic acid is sourced from PubChem (CID 147259319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).