9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H23N3O2 — CID 6499216

About 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 6499216) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 6499216
• Molecular Formula: C25H23N3O2
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.18
• IUPAC Name: 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccnc1
• InChI: InChI=1S/C25H23N3O2/c1-30-23-11-5-2-8-18(23)17-13-21-24(22(29)14-17)25(16-7-6-12-26-15-16)28-20-10-4-3-9-19(20)27-21/h2-12,15,17,25,27-28H,13-14H2,1H3
• InChIKey: OKTWOJXQQNOQNT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 6499216) is 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccnc1.

What is the InChIKey of 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is OKTWOJXQQNOQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-30-23-11-5-2-8-18(23)17-13-21-24(22(29)14-17)25(16-7-6-12-26-15-16)28-20-10-4-3-9-19(20)27-21/h2-12,15,17,25,27-28H,13-14H2,1H3.

What are the key properties of 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 397.48 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6499216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).