(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C28H25N3O4 — CID 42564119

About (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 42564119) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 42564119
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H25N3O4/c1-28(2)15-23-25(24(32)16-28)26(17-8-11-20(12-9-17)31(34)35)30-21-13-10-19(14-22(21)29-23)27(33)18-6-4-3-5-7-18/h3-14,26,29-30H,15-16H2,1-2H3/t26-/m1/s1
• InChIKey: PQCLZNURCNFZFY-AREMUKBSSA-N
• XLogP: 6.05
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 42564119) is (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PQCLZNURCNFZFY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-28(2)15-23-25(24(32)16-28)26(17-8-11-20(12-9-17)31(34)35)30-21-13-10-19(14-22(21)29-23)27(33)18-6-4-3-5-7-18/h3-14,26,29-30H,15-16H2,1-2H3/t26-/m1/s1.

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

(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 467.53 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 42564119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).