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

C18H21FN4O3 — CID 50797909

IUPAC5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOCCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H21FN4O3/c1-26-10-7-20-17(24)15-11-16-18(25)22(8-2-9-23(16)21-15)12-13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,20,24)
InChIKeyDLJHYRIFAJAGEK-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.44
Rot. Bonds6

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

5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50797909) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50797909
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOCCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H21FN4O3/c1-26-10-7-20-17(24)15-11-16-18(25)22(8-2-9-23(16)21-15)12-13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,20,24)
InChIKeyDLJHYRIFAJAGEK-UHFFFAOYSA-N
XLogP1.44
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50797909) is 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COCCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is DLJHYRIFAJAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-26-10-7-20-17(24)15-11-16-18(25)22(8-2-9-23(16)21-15)12-13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,20,24).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50797909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).