(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H27N3O4 — CID 1114784

About (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1114784) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1114784
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27N3O4/c1-29(2)17-23-27(25(33)18-29)28(20-11-8-12-21(16-20)32(35)36)31(24-14-7-6-13-22(24)30-23)26(34)15-19-9-4-3-5-10-19/h3-14,16,28,30H,15,17-18H2,1-2H3/t28-/m1/s1
• InChIKey: SELXHWILDMMDPY-MUUNZHRXSA-N
• XLogP: 5.98
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.98
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 (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1114784) is (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is SELXHWILDMMDPY-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-29(2)17-23-27(25(33)18-29)28(20-11-8-12-21(16-20)32(35)36)31(24-14-7-6-13-22(24)30-23)26(34)15-19-9-4-3-5-10-19/h3-14,16,28,30H,15,17-18H2,1-2H3/t28-/m1/s1.

What are the key properties of (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 481.55 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1114784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).