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

C30H24ClN3O4 — CID 157426501

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

(3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione (PubChem CID 157426501) has the molecular formula C30H24ClN3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is (3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione.

Molecular Properties

• Compound Name: (3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione
• PubChem CID: 157426501
• Molecular Formula: C30H24ClN3O4
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.15
• IUPAC Name: (3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione
• SMILES: COc1cc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)c1ccccn1
• InChI: InChI=1S/C30H24ClN3O4/c1-38-28-14-19(8-10-24(28)29(36)25-7-3-5-13-33-25)18-34-26(17-22-6-2-4-12-32-22)27(35)16-20-15-21(31)9-11-23(20)30(34)37/h2-15,26H,16-18H2,1H3/t26-/m1/s1
• InChIKey: BQADTSWPGGEUIT-AREMUKBSSA-N
• XLogP: 4.75
• TPSA: 89.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione (CID 157426501) is (3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione.

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

The canonical SMILES for (3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione is COc1cc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)c1ccccn1.

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

The InChIKey is BQADTSWPGGEUIT-AREMUKBSSA-N. The full InChI is InChI=1S/C30H24ClN3O4/c1-38-28-14-19(8-10-24(28)29(36)25-7-3-5-13-33-25)18-34-26(17-22-6-2-4-12-32-22)27(35)16-20-15-21(31)9-11-23(20)30(34)37/h2-15,26H,16-18H2,1H3/t26-/m1/s1.

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

(3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione has a molecular weight of 525.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-chloro-2-[[3-methoxy-4-(pyridine-2-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepine-1,4-dione is sourced from PubChem (CID 157426501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).