4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide

C30H37F2N7O2 — CID 135438402

About 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide

4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 135438402) has the molecular formula C30H37F2N7O2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
• PubChem CID: 135438402
• Molecular Formula: C30H37F2N7O2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.30
• IUPAC Name: 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
• SMILES: Cn1ncc2c1Nc1cc(F)ccc1N(C(=O)c1ccc(CNC(=O)N3CCN(CCC(C)(C)C)CC3)c(F)c1)C2
• InChI: InChI=1S/C30H37F2N7O2/c1-30(2,3)9-10-37-11-13-38(14-12-37)29(41)33-17-21-6-5-20(15-24(21)32)28(40)39-19-22-18-34-36(4)27(22)35-25-16-23(31)7-8-26(25)39/h5-8,15-16,18,35H,9-14,17,19H2,1-4H3,(H,33,41)
• InChIKey: FQKONKZWDQYRBR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 85.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

The IUPAC name of 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (CID 135438402) is 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is Cn1ncc2c1Nc1cc(F)ccc1N(C(=O)c1ccc(CNC(=O)N3CCN(CCC(C)(C)C)CC3)c(F)c1)C2.

What is the InChIKey of 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

The InChIKey is FQKONKZWDQYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O2/c1-30(2,3)9-10-37-11-13-38(14-12-37)29(41)33-17-21-6-5-20(15-24(21)32)28(40)39-19-22-18-34-36(4)27(22)35-25-16-23(31)7-8-26(25)39/h5-8,15-16,18,35H,9-14,17,19H2,1-4H3,(H,33,41).

What are the key properties of 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylbutyl)-N-[[2-fluoro-4-(8-fluoro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 135438402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).