(6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H30N2O2 — CID 40603068

About (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40603068) has the molecular formula C33H30N2O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40603068
• Molecular Formula: C33H30N2O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.23
• IUPAC Name: (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1
• InChI: InChI=1S/C33H30N2O2/c1-37-27-18-16-25(17-19-27)33-32-29(20-26(21-31(32)36)24-12-6-3-7-13-24)34-28-14-8-9-15-30(28)35(33)22-23-10-4-2-5-11-23/h2-19,26,33-34H,20-22H2,1H3/t26-,33+/m0/s1
• InChIKey: XEYZNRIUVYNJLO-OOOSNSGVSA-N
• XLogP: 7.27
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40603068) is (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1.

What is the InChIKey of (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is XEYZNRIUVYNJLO-OOOSNSGVSA-N. The full InChI is InChI=1S/C33H30N2O2/c1-37-27-18-16-25(17-19-27)33-32-29(20-26(21-31(32)36)24-12-6-3-7-13-24)34-28-14-8-9-15-30(28)35(33)22-23-10-4-2-5-11-23/h2-19,26,33-34H,20-22H2,1H3/t26-,33+/m0/s1.

What are the key properties of (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 486.62 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40603068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).