(3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione

C31H23ClN4O3 — CID 157060520

About (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione

(3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione (PubChem CID 157060520) has the molecular formula C31H23ClN4O3 and a molecular weight of 535.00 g/mol. Its IUPAC name is (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione.

Molecular Properties

• Compound Name: (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione
• PubChem CID: 157060520
• Molecular Formula: C31H23ClN4O3
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.15
• IUPAC Name: (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione
• SMILES: O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1)c1c[nH]c2cccnc12
• InChI: InChI=1S/C31H23ClN4O3/c32-22-10-11-24-21(14-22)15-28(37)27(16-23-4-1-2-12-33-23)36(31(24)39)18-19-6-8-20(9-7-19)30(38)25-17-35-26-5-3-13-34-29(25)26/h1-14,17,27,35H,15-16,18H2/t27-/m1/s1
• InChIKey: SCRTWNLBOPPSFD-HHHXNRCGSA-N
• XLogP: 5.22
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione?

The IUPAC name of (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione (CID 157060520) is (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione.

What is the SMILES notation for (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione?

The canonical SMILES for (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione is O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1)c1c[nH]c2cccnc12.

What is the InChIKey of (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione?

The InChIKey is SCRTWNLBOPPSFD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H23ClN4O3/c32-22-10-11-24-21(14-22)15-28(37)27(16-23-4-1-2-12-33-23)36(31(24)39)18-19-6-8-20(9-7-19)30(38)25-17-35-26-5-3-13-34-29(25)26/h1-14,17,27,35H,15-16,18H2/t27-/m1/s1.

What are the key properties of (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione?

(3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione has a molecular weight of 535.00 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione is sourced from PubChem (CID 157060520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).