(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H26ClN3O4 — CID 51458589

About (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 51458589) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 51458589
• Molecular Formula: C29H26ClN3O4
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.16
• IUPAC Name: (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H26ClN3O4/c1-29(2)16-23-27(25(34)17-29)28(19-9-13-21(14-10-19)33(36)37)32(24-6-4-3-5-22(24)31-23)26(35)15-18-7-11-20(30)12-8-18/h3-14,28,31H,15-17H2,1-2H3/t28-/m0/s1
• InChIKey: MGHDMBCUSLJKNJ-NDEPHWFRSA-N
• XLogP: 6.63
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 51458589) is (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is MGHDMBCUSLJKNJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c1-29(2)16-23-27(25(34)17-29)28(19-9-13-21(14-10-19)33(36)37)32(24-6-4-3-5-22(24)31-23)26(35)15-18-7-11-20(30)12-8-18/h3-14,28,31H,15-17H2,1-2H3/t28-/m0/s1.

What are the key properties of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 516.00 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 51458589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).