5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C33H33Cl3N4O2 — CID 19056048

About 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056048) has the molecular formula C33H33Cl3N4O2 and a molecular weight of 624.01 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19056048
• Molecular Formula: C33H33Cl3N4O2
• Molecular Weight: 624.01 g/mol
• Exact Mass: 622.17
• IUPAC Name: 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3ccc(Cl)cc3)CC1)C2c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C33H33Cl3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-7-12-24(35)25(36)17-21)40(28-6-4-3-5-26(28)37-27)20-30(42)39-15-13-38(14-16-39)23-10-8-22(34)9-11-23/h3-12,17,32,37H,13-16,18-20H2,1-2H3
• InChIKey: FCVFYTGIDVTLAA-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.01
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056048) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3ccc(Cl)cc3)CC1)C2c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FCVFYTGIDVTLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-7-12-24(35)25(36)17-21)40(28-6-4-3-5-26(28)37-27)20-30(42)39-15-13-38(14-16-39)23-10-8-22(34)9-11-23/h3-12,17,32,37H,13-16,18-20H2,1-2H3.

What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 624.01 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).