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

C23H23FN4O3 — CID 53034534

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

5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53034534) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 53034534
• Molecular Formula: C23H23FN4O3
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.18
• IUPAC Name: 5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
• InChI: InChI=1S/C23H23FN4O3/c1-31-21-9-3-2-7-17(21)14-25-22(29)19-13-20-23(30)27(10-5-11-28(20)26-19)15-16-6-4-8-18(24)12-16/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,25,29)
• InChIKey: JCOXHHJIAJMVMX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53034534) is 5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for 5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O.

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

The InChIKey is JCOXHHJIAJMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-31-21-9-3-2-7-17(21)14-25-22(29)19-13-20-23(30)27(10-5-11-28(20)26-19)15-16-6-4-8-18(24)12-16/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,25,29).

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

5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53034534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).