(6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C35H38Cl2N2O2 — CID 2722305

About (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2722305) has the molecular formula C35H38Cl2N2O2 and a molecular weight of 589.61 g/mol. Its IUPAC name is (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2722305
• Molecular Formula: C35H38Cl2N2O2
• Molecular Weight: 589.61 g/mol
• Exact Mass: 588.23
• IUPAC Name: (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C35H38Cl2N2O2/c1-5-6-7-12-32(41)39-30-11-9-8-10-28(30)38-29-19-23(22-13-15-24(16-14-22)35(2,3)4)20-31(40)33(29)34(39)26-18-17-25(36)21-27(26)37/h8-11,13-18,21,23,34,38H,5-7,12,19-20H2,1-4H3/t23-,34+/m1/s1
• InChIKey: FCQMRHTYXCHRAB-NHOCJEJCSA-N
• XLogP: 9.77
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2722305) is (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is FCQMRHTYXCHRAB-NHOCJEJCSA-N. The full InChI is InChI=1S/C35H38Cl2N2O2/c1-5-6-7-12-32(41)39-30-11-9-8-10-28(30)38-29-19-23(22-13-15-24(16-14-22)35(2,3)4)20-31(40)33(29)34(39)26-18-17-25(36)21-27(26)37/h8-11,13-18,21,23,34,38H,5-7,12,19-20H2,1-4H3/t23-,34+/m1/s1.

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

(6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 589.61 g/mol, XLogP of 9.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2722305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).