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

C23H21FN4O4 — CID 53029175

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H21FN4O4/c24-16-4-2-15(3-5-16)14-27-8-1-9-28-19(23(27)30)13-18(26-28)22(29)25-17-6-7-20-21(12-17)32-11-10-31-20/h2-7,12-13H,1,8-11,14H2,(H,25,29)
InChIKeyQLZSRVFXDZKINR-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.09
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53029175) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53029175
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H21FN4O4/c24-16-4-2-15(3-5-16)14-27-8-1-9-28-19(23(27)30)13-18(26-28)22(29)25-17-6-7-20-21(12-17)32-11-10-31-20/h2-7,12-13H,1,8-11,14H2,(H,25,29)
InChIKeyQLZSRVFXDZKINR-UHFFFAOYSA-N
XLogP3.09
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53029175) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is QLZSRVFXDZKINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c24-16-4-2-15(3-5-16)14-27-8-1-9-28-19(23(27)30)13-18(26-28)22(29)25-17-6-7-20-21(12-17)32-11-10-31-20/h2-7,12-13H,1,8-11,14H2,(H,25,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53029175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).