6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C42H46BrCl3N8O3 — CID 118310140

About 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 118310140) has the molecular formula C42H46BrCl3N8O3 and a molecular weight of 897.15 g/mol. Its IUPAC name is 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• PubChem CID: 118310140
• Molecular Formula: C42H46BrCl3N8O3
• Molecular Weight: 897.15 g/mol
• Exact Mass: 894.19
• IUPAC Name: 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• SMILES: CNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(Cl)cc(N3CCN(C)CC3)c2CC1C.CNC(=O)N1N=C(c2ccc(Cl)cc2)c2ccc(OC)c(Br)c2CC1C
• InChI: InChI=1S/C23H27Cl2N5O.C19H19BrClN3O2/c1-15-12-19-20(13-18(25)14-21(19)29-10-8-28(3)9-11-29)22(27-30(15)23(31)26-2)16-4-6-17(24)7-5-16;1-11-10-15-14(8-9-16(26-3)17(15)20)18(23-24(11)19(25)22-2)12-4-6-13(21)7-5-12/h4-7,13-15H,8-12H2,1-3H3,(H,26,31);4-9,11H,10H2,1-3H3,(H,22,25)
• InChIKey: OULORQOBKLATTC-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 105.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.15
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The IUPAC name of 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 118310140) is 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

What is the SMILES notation for 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The canonical SMILES for 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(Cl)cc(N3CCN(C)CC3)c2CC1C.CNC(=O)N1N=C(c2ccc(Cl)cc2)c2ccc(OC)c(Br)c2CC1C.

What is the InChIKey of 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The InChIKey is OULORQOBKLATTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O.C19H19BrClN3O2/c1-15-12-19-20(13-18(25)14-21(19)29-10-8-28(3)9-11-29)22(27-30(15)23(31)26-2)16-4-6-17(24)7-5-16;1-11-10-15-14(8-9-16(26-3)17(15)20)18(23-24(11)19(25)22-2)12-4-6-13(21)7-5-12/h4-7,13-15H,8-12H2,1-3H3,(H,26,31);4-9,11H,10H2,1-3H3,(H,22,25).

What are the key properties of 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 897.15 g/mol, XLogP of 8.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 118310140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).