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

C24H25FN4O4 — CID 53086365

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

N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53086365) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 53086365
• Molecular Formula: C24H25FN4O4
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.19
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2cccc(F)c2)C3=O)cc1OC
• InChI: InChI=1S/C24H25FN4O4/c1-32-21-8-7-16(12-22(21)33-2)14-26-23(30)19-13-20-24(31)28(9-4-10-29(20)27-19)15-17-5-3-6-18(25)11-17/h3,5-8,11-13H,4,9-10,14-15H2,1-2H3,(H,26,30)
• InChIKey: XWCMGRZUGXZEKK-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53086365) is N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2cccc(F)c2)C3=O)cc1OC.

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

The InChIKey is XWCMGRZUGXZEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-32-21-8-7-16(12-22(21)33-2)14-26-23(30)19-13-20-24(31)28(9-4-10-29(20)27-19)15-17-5-3-6-18(25)11-17/h3,5-8,11-13H,4,9-10,14-15H2,1-2H3,(H,26,30).

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

N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53086365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).