11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide

C96H86ClF6N11O3 — CID 159229484

About 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide

11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 159229484) has the molecular formula C96H86ClF6N11O3 and a molecular weight of 1591.26 g/mol. Its IUPAC name is 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide
• PubChem CID: 159229484
• Molecular Formula: C96H86ClF6N11O3
• Molecular Weight: 1591.26 g/mol
• Exact Mass: 1589.65
• IUPAC Name: 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide
• SMILES: CN(C)CCN1c2ccc(C(=O)NCc3ccc(F)cc3)cc2N=C(c2ccc(F)cc2)c2ccccc21.O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2CCCCl.O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2CCCN1CCCCC1
• InChI: InChI=1S/C35H34F2N4O.C31H28F2N4O.C30H24ClF2N3O/c36-28-14-9-25(10-15-28)24-38-35(42)27-13-18-33-31(23-27)39-34(26-11-16-29(37)17-12-26)30-7-2-3-8-32(30)41(33)22-6-21-40-19-4-1-5-20-40;1-36(2)17-18-37-28-6-4-3-5-26(28)30(22-9-14-25(33)15-10-22)35-27-19-23(11-16-29(27)37)31(38)34-20-21-7-12-24(32)13-8-21;31-16-3-17-36-27-5-2-1-4-25(27)29(21-8-13-24(33)14-9-21)35-26-18-22(10-15-28(26)36)30(37)34-19-20-6-11-23(32)12-7-20/h2-3,7-18,23H,1,4-6,19-22,24H2,(H,38,42);3-16,19H,17-18,20H2,1-2H3,(H,34,38);1-2,4-15,18H,3,16-17,19H2,(H,34,37)
• InChIKey: KSSDVQVPQADDEM-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 140.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.26
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide?

The IUPAC name of 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide (CID 159229484) is 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide.

What is the SMILES notation for 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide?

The canonical SMILES for 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide is CN(C)CCN1c2ccc(C(=O)NCc3ccc(F)cc3)cc2N=C(c2ccc(F)cc2)c2ccccc21.O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2CCCCl.O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2CCCN1CCCCC1.

What is the InChIKey of 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide?

The InChIKey is KSSDVQVPQADDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O.C31H28F2N4O.C30H24ClF2N3O/c36-28-14-9-25(10-15-28)24-38-35(42)27-13-18-33-31(23-27)39-34(26-11-16-29(37)17-12-26)30-7-2-3-8-32(30)41(33)22-6-21-40-19-4-1-5-20-40;1-36(2)17-18-37-28-6-4-3-5-26(28)30(22-9-14-25(33)15-10-22)35-27-19-23(11-16-29(27)37)31(38)34-20-21-7-12-24(32)13-8-21;31-16-3-17-36-27-5-2-1-4-25(27)29(21-8-13-24(33)14-9-21)35-26-18-22(10-15-28(26)36)30(37)34-19-20-6-11-23(32)12-7-20/h2-3,7-18,23H,1,4-6,19-22,24H2,(H,38,42);3-16,19H,17-18,20H2,1-2H3,(H,34,38);1-2,4-15,18H,3,16-17,19H2,(H,34,37).

What are the key properties of 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide?

11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 1591.26 g/mol, XLogP of 20.61, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 159229484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).