N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C23H17FN2O2 — CID 86926449

IUPACN-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(F)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H17FN2O2/c24-18-12-10-16(11-13-18)21(15-6-2-1-3-7-15)26-23(28)20-14-17-8-4-5-9-19(17)22(27)25-20/h1-14,21H,(H,25,27)(H,26,28)
InChIKeyVHDKNJZCMCUPIR-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.19
Rot. Bonds4

About N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 86926449) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID86926449
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC NameN-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(F)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H17FN2O2/c24-18-12-10-16(11-13-18)21(15-6-2-1-3-7-15)26-23(28)20-14-17-8-4-5-9-19(17)22(27)25-20/h1-14,21H,(H,25,27)(H,26,28)
InChIKeyVHDKNJZCMCUPIR-UHFFFAOYSA-N
XLogP4.19
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
N-[(4-fluorophenyl)-phenylmethyl]-4-oxochromene-2-carboxamide
CID 86925625
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37288088
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 71938315
N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802749
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37143352
2-[[(S)-(4-fluorophenyl)-phenylmethyl]amino]-2-oxoacetic acid
CID 99784106
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 86926449) is N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NC(c1ccccc1)c1ccc(F)cc1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is VHDKNJZCMCUPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2/c24-18-12-10-16(11-13-18)21(15-6-2-1-3-7-15)26-23(28)20-14-17-8-4-5-9-19(17)22(27)25-20/h1-14,21H,(H,25,27)(H,26,28).
What are the key properties of N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 86926449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).