9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C32H27ClN2O2 — CID 17063092

About 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063092) has the molecular formula C32H27ClN2O2 and a molecular weight of 507.03 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17063092
• Molecular Formula: C32H27ClN2O2
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.18
• IUPAC Name: 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2
• InChI: InChI=1S/C32H27ClN2O2/c33-26-11-5-4-10-25(26)23-18-29-31(30(36)19-23)32(35-28-13-7-6-12-27(28)34-29)22-14-16-24(17-15-22)37-20-21-8-2-1-3-9-21/h1-17,23,32,34-35H,18-20H2
• InChIKey: UETJVNJAFMDMRJ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063092) is 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2.

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

The InChIKey is UETJVNJAFMDMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O2/c33-26-11-5-4-10-25(26)23-18-29-31(30(36)19-23)32(35-28-13-7-6-12-27(28)34-29)22-14-16-24(17-15-22)37-20-21-8-2-1-3-9-21/h1-17,23,32,34-35H,18-20H2.

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

9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 507.03 g/mol, XLogP of 7.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).