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

C23H25N3O3 — CID 3791553

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

2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3791553) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3791553
• Molecular Formula: C23H25N3O3
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.19
• IUPAC Name: 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1cc2c(cc1C)NC(c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C23H25N3O3/c1-13-8-17-18(9-14(13)2)25-22(15-6-5-7-16(10-15)26(28)29)21-19(24-17)11-23(3,4)12-20(21)27/h5-10,22,24-25H,11-12H2,1-4H3
• InChIKey: BXUVNJVUYJUPTC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	5.43
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 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 3791553) is 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is BXUVNJVUYJUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-13-8-17-18(9-14(13)2)25-22(15-6-5-7-16(10-15)26(28)29)21-19(24-17)11-23(3,4)12-20(21)27/h5-10,22,24-25H,11-12H2,1-4H3.

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

2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 391.47 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3791553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).