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

C36H35N3O2 — CID 40733246

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

(6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40733246) has the molecular formula C36H35N3O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40733246
• Molecular Formula: C36H35N3O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.27
• IUPAC Name: (6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C36H35N3O2/c1-3-38(4-2)29-21-19-26(20-22-29)35-34-31(23-28(24-33(34)40)25-13-7-5-8-14-25)37-30-17-11-12-18-32(30)39(35)36(41)27-15-9-6-10-16-27/h5-22,28,35,37H,3-4,23-24H2,1-2H3/t28-,35+/m0/s1
• InChIKey: GUCNKWSFXQPOMB-JADSYQMUSA-N
• XLogP: 7.75
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40733246) is (6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1.

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

The InChIKey is GUCNKWSFXQPOMB-JADSYQMUSA-N. The full InChI is InChI=1S/C36H35N3O2/c1-3-38(4-2)29-21-19-26(20-22-29)35-34-31(23-28(24-33(34)40)25-13-7-5-8-14-25)37-30-17-11-12-18-32(30)39(35)36(41)27-15-9-6-10-16-27/h5-22,28,35,37H,3-4,23-24H2,1-2H3/t28-,35+/m0/s1.

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

(6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 541.70 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40733246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).