(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C24H27N3O3 — CID 7349609

About (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 7349609) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7349609
• Molecular Formula: C24H27N3O3
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1cc2c(cc1C)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C24H27N3O3/c1-13-6-7-16(10-20(13)27(29)30)23-22-19(11-24(4,5)12-21(22)28)25-17-8-14(2)15(3)9-18(17)26-23/h6-10,23,25-26H,11-12H2,1-5H3/t23-/m0/s1
• InChIKey: RDJJYLMRPKOUDQ-QHCPKHFHSA-N
• XLogP: 5.74
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
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)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 7349609) is (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is RDJJYLMRPKOUDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-13-6-7-16(10-20(13)27(29)30)23-22-19(11-24(4,5)12-21(22)28)25-17-8-14(2)15(3)9-18(17)26-23/h6-10,23,25-26H,11-12H2,1-5H3/t23-/m0/s1.

What are the key properties of (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 405.50 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7349609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).