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

C36H34Cl2N2O — CID 4235126

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

5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4235126) has the molecular formula C36H34Cl2N2O and a molecular weight of 581.59 g/mol. Its IUPAC name is 5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 4235126
• Molecular Formula: C36H34Cl2N2O
• Molecular Weight: 581.59 g/mol
• Exact Mass: 580.20
• IUPAC Name: 5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(Cc2ccccc2)C3c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C36H34Cl2N2O/c1-36(2,3)26-15-13-24(14-16-26)25-19-31-34(33(41)20-25)35(28-18-17-27(37)21-29(28)38)40(22-23-9-5-4-6-10-23)32-12-8-7-11-30(32)39-31/h4-18,21,25,35,39H,19-20,22H2,1-3H3
• InChIKey: FLWSYWGXQYTHEH-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 4235126) is 5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(Cc2ccccc2)C3c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is FLWSYWGXQYTHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N2O/c1-36(2,3)26-15-13-24(14-16-26)25-19-31-34(33(41)20-25)35(28-18-17-27(37)21-29(28)38)40(22-23-9-5-4-6-10-23)32-12-8-7-11-30(32)39-31/h4-18,21,25,35,39H,19-20,22H2,1-3H3.

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

5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 581.59 g/mol, XLogP of 9.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4235126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).