6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C33H34F2N4O2 — CID 19056404

About 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056404) has the molecular formula C33H34F2N4O2 and a molecular weight of 556.66 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19056404
• Molecular Formula: C33H34F2N4O2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3ccccc3)CC1)C2c1ccc(F)cc1F
• InChI: InChI=1S/C33H34F2N4O2/c1-33(2)19-27-31(29(40)20-33)32(24-13-12-22(34)18-25(24)35)39(28-11-7-6-10-26(28)36-27)21-30(41)38-16-14-37(15-17-38)23-8-4-3-5-9-23/h3-13,18,32,36H,14-17,19-21H2,1-2H3
• InChIKey: UKPGKTQPFYSMLV-UHFFFAOYSA-N
• XLogP: 5.93
• 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	556.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056404) is 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3ccccc3)CC1)C2c1ccc(F)cc1F.

What is the InChIKey of 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is UKPGKTQPFYSMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O2/c1-33(2)19-27-31(29(40)20-33)32(24-13-12-22(34)18-25(24)35)39(28-11-7-6-10-26(28)36-27)21-30(41)38-16-14-37(15-17-38)23-8-4-3-5-9-23/h3-13,18,32,36H,14-17,19-21H2,1-2H3.

What are the key properties of 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 556.66 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).