N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C23H23FN4O2 — CID 53034592

About N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53034592) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 53034592
• Molecular Formula: C23H23FN4O2
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.18
• IUPAC Name: N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: Cc1cccc(CN2CCCn3nc(C(=O)NCc4cccc(F)c4)cc3C2=O)c1
• InChI: InChI=1S/C23H23FN4O2/c1-16-5-2-7-18(11-16)15-27-9-4-10-28-21(23(27)30)13-20(26-28)22(29)25-14-17-6-3-8-19(24)12-17/h2-3,5-8,11-13H,4,9-10,14-15H2,1H3,(H,25,29)
• InChIKey: XKMMGILACGWVLJ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53034592) is N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1cccc(CN2CCCn3nc(C(=O)NCc4cccc(F)c4)cc3C2=O)c1.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is XKMMGILACGWVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-16-5-2-7-18(11-16)15-27-9-4-10-28-21(23(27)30)13-20(26-28)22(29)25-14-17-6-3-8-19(24)12-17/h2-3,5-8,11-13H,4,9-10,14-15H2,1H3,(H,25,29).

What are the key properties of N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53034592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).