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

C22H29FN6O3 — CID 46049547

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

N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46049547) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 46049547
• Molecular Formula: C22H29FN6O3
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.23
• IUPAC Name: N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CN(C)CCNC(=O)CCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
• InChI: InChI=1S/C22H29FN6O3/c1-27(2)13-10-24-20(30)8-9-25-21(31)18-14-19-22(32)28(11-3-12-29(19)26-18)15-16-4-6-17(23)7-5-16/h4-7,14H,3,8-13,15H2,1-2H3,(H,24,30)(H,25,31)
• InChIKey: AXZVHXWLDJBUJL-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46049547) is N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-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-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)CCNC(=O)CCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O.

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

The InChIKey is AXZVHXWLDJBUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-27(2)13-10-24-20(30)8-9-25-21(31)18-14-19-22(32)28(11-3-12-29(19)26-18)15-16-4-6-17(23)7-5-16/h4-7,14H,3,8-13,15H2,1-2H3,(H,24,30)(H,25,31).

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

N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46049547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).