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

C30H26N2O2 — CID 17064722

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

9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064722) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17064722
• Molecular Formula: C30H26N2O2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.20
• IUPAC Name: 9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc3ccccc23)c1
• InChI: InChI=1S/C30H26N2O2/c1-34-22-11-6-10-20(16-22)21-17-27-29(28(33)18-21)30(32-26-15-5-4-14-25(26)31-27)24-13-7-9-19-8-2-3-12-23(19)24/h2-16,21,30-32H,17-18H2,1H3
• InChIKey: UXOZTIICNQGBSD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064722) is 9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc3ccccc23)c1.

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

The InChIKey is UXOZTIICNQGBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-34-22-11-6-10-20(16-22)21-17-27-29(28(33)18-21)30(32-26-15-5-4-14-25(26)31-27)24-13-7-9-19-8-2-3-12-23(19)24/h2-16,21,30-32H,17-18H2,1H3.

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

9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 446.55 g/mol, XLogP of 6.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).