9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C33H30N2O — CID 17062113

About 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062113) has the molecular formula C33H30N2O and a molecular weight of 470.62 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062113
• Molecular Formula: C33H30N2O
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.24
• IUPAC Name: 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C33H30N2O/c1-2-22-12-14-25(15-13-22)27-20-30-32(31(36)21-27)33(35-29-11-7-6-10-28(29)34-30)26-18-16-24(17-19-26)23-8-4-3-5-9-23/h3-19,27,33-35H,2,20-21H2,1H3
• InChIKey: RBVAOXMIBROXIR-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062113) is 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(-c3ccccc3)cc2)cc1.

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

The InChIKey is RBVAOXMIBROXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O/c1-2-22-12-14-25(15-13-22)27-20-30-32(31(36)21-27)33(35-29-11-7-6-10-28(29)34-30)26-18-16-24(17-19-26)23-8-4-3-5-9-23/h3-19,27,33-35H,2,20-21H2,1H3.

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

9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 470.62 g/mol, XLogP of 7.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).