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

C28H32FN7O2 — CID 135475348

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

4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 135475348) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
• PubChem CID: 135475348
• Molecular Formula: C28H32FN7O2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
• SMILES: Cn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(CNC(=O)N3CCN(CC4CC4)CC3)c(F)c1)C2
• InChI: InChI=1S/C28H32FN7O2/c1-33-26-22(16-31-33)18-36(25-5-3-2-4-24(25)32-26)27(37)20-8-9-21(23(29)14-20)15-30-28(38)35-12-10-34(11-13-35)17-19-6-7-19/h2-5,8-9,14,16,19,32H,6-7,10-13,15,17-18H2,1H3,(H,30,38)
• InChIKey: LLVKZKMTVDKNFL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 85.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (CID 135475348) is 4-(cyclopropylmethyl)-N-[[2-fluoro-4-(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-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is Cn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(CNC(=O)N3CCN(CC4CC4)CC3)c(F)c1)C2.

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

The InChIKey is LLVKZKMTVDKNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-33-26-22(16-31-33)18-36(25-5-3-2-4-24(25)32-26)27(37)20-8-9-21(23(29)14-20)15-30-28(38)35-12-10-34(11-13-35)17-19-6-7-19/h2-5,8-9,14,16,19,32H,6-7,10-13,15,17-18H2,1H3,(H,30,38).

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

4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 135475348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).