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

C24H25FN4O3 — CID 53034545

IUPACN-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C24H25FN4O3/c1-2-32-22-10-4-3-8-18(22)15-26-23(30)20-14-21-24(31)28(11-6-12-29(21)27-20)16-17-7-5-9-19(25)13-17/h3-5,7-10,13-14H,2,6,11-12,15-16H2,1H3,(H,26,30)
InChIKeyKUOMOVOAIJMNGH-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.40
Rot. Bonds7

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

N-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53034545) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53034545
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C24H25FN4O3/c1-2-32-22-10-4-3-8-18(22)15-26-23(30)20-14-21-24(31)28(11-6-12-29(21)27-20)16-17-7-5-9-19(25)13-17/h3-5,7-10,13-14H,2,6,11-12,15-16H2,1H3,(H,26,30)
InChIKeyKUOMOVOAIJMNGH-UHFFFAOYSA-N
XLogP3.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53034545) is N-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCOc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is KUOMOVOAIJMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-2-32-22-10-4-3-8-18(22)15-26-23(30)20-14-21-24(31)28(11-6-12-29(21)27-20)16-17-7-5-9-19(25)13-17/h3-5,7-10,13-14H,2,6,11-12,15-16H2,1H3,(H,26,30).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[(2-ethoxyphenyl)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 436.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)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 53034545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).