(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H23BrN2O — CID 41029614

About (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41029614) has the molecular formula C26H23BrN2O and a molecular weight of 459.39 g/mol. Its IUPAC name is (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 41029614
• Molecular Formula: C26H23BrN2O
• Molecular Weight: 459.39 g/mol
• Exact Mass: 458.10
• IUPAC Name: (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(Br)c2)C3)cc1
• InChI: InChI=1S/C26H23BrN2O/c1-16-9-11-17(12-10-16)26-25-23(28-21-7-2-3-8-22(21)29-26)14-19(15-24(25)30)18-5-4-6-20(27)13-18/h2-13,19,26,28-29H,14-15H2,1H3/t19-,26+/m1/s1
• InChIKey: INRNOCKTSUVHJQ-BCHFMIIMSA-N
• XLogP: 6.74
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41029614) is (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(Br)c2)C3)cc1.

What is the InChIKey of (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is INRNOCKTSUVHJQ-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H23BrN2O/c1-16-9-11-17(12-10-16)26-25-23(28-21-7-2-3-8-22(21)29-26)14-19(15-24(25)30)18-5-4-6-20(27)13-18/h2-13,19,26,28-29H,14-15H2,1H3/t19-,26+/m1/s1.

What are the key properties of (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 459.39 g/mol, XLogP of 6.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41029614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).