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

C33H34ClFN4O2 — CID 19056211

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

5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056211) has the molecular formula C33H34ClFN4O2 and a molecular weight of 573.11 g/mol. Its IUPAC name is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19056211
• Molecular Formula: C33H34ClFN4O2
• Molecular Weight: 573.11 g/mol
• Exact Mass: 572.24
• IUPAC Name: 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-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(c3cccc(Cl)c3)CC1)C2c1ccccc1F
• InChI: InChI=1S/C33H34ClFN4O2/c1-33(2)19-27-31(29(40)20-33)32(24-10-3-4-11-25(24)35)39(28-13-6-5-12-26(28)36-27)21-30(41)38-16-14-37(15-17-38)23-9-7-8-22(34)18-23/h3-13,18,32,36H,14-17,19-21H2,1-2H3
• InChIKey: OKOBQZWNZOQEKU-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.11
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056211) is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-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(c3cccc(Cl)c3)CC1)C2c1ccccc1F.

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

The InChIKey is OKOBQZWNZOQEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O2/c1-33(2)19-27-31(29(40)20-33)32(24-10-3-4-11-25(24)35)39(28-13-6-5-12-26(28)36-27)21-30(41)38-16-14-37(15-17-38)23-9-7-8-22(34)18-23/h3-13,18,32,36H,14-17,19-21H2,1-2H3.

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

5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 573.11 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).