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

C25H23N3O — CID 2927166

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

9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2927166) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2927166
• Molecular Formula: C25H23N3O
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.18
• IUPAC Name: 9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccnc2)cc1
• InChI: InChI=1S/C25H23N3O/c1-16-8-10-17(11-9-16)19-13-22-24(23(29)14-19)25(18-5-4-12-26-15-18)28-21-7-3-2-6-20(21)27-22/h2-12,15,19,25,27-28H,13-14H2,1H3
• InChIKey: PGKYTHMRHSCDLG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2927166) is 9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccnc2)cc1.

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

The InChIKey is PGKYTHMRHSCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-16-8-10-17(11-9-16)19-13-22-24(23(29)14-19)25(18-5-4-12-26-15-18)28-21-7-3-2-6-20(21)27-22/h2-12,15,19,25,27-28H,13-14H2,1H3.

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

9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 381.48 g/mol, XLogP of 5.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2927166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).