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

C32H28N2O3 — CID 17062133

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

9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062133) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062133
• Molecular Formula: C32H28N2O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.21
• IUPAC Name: 9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C32H28N2O3/c1-36-30-17-8-5-14-25(30)22-19-28-31(29(35)20-22)32(34-27-16-7-6-15-26(27)33-28)21-10-9-13-24(18-21)37-23-11-3-2-4-12-23/h2-18,22,32-34H,19-20H2,1H3
• InChIKey: KOBVKUAFJAZUPU-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062133) is 9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(Oc2ccccc2)c1.

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

The InChIKey is KOBVKUAFJAZUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-36-30-17-8-5-14-25(30)22-19-28-31(29(35)20-22)32(34-27-16-7-6-15-26(27)33-28)21-10-9-13-24(18-21)37-23-11-3-2-4-12-23/h2-18,22,32-34H,19-20H2,1H3.

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

9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 488.59 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).