N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide

C16H10ClFN2O2 — CID 78802749

IUPACN-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H10ClFN2O2/c17-10-5-6-13(12(18)8-10)19-16(22)14-7-9-3-1-2-4-11(9)15(21)20-14/h1-8H,(H,19,22)(H,20,21)
InChIKeyHQLCLMKLULQRIA-UHFFFAOYSA-N
MW316.72 g/mol
LogP3.57
Rot. Bonds2

About N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 78802749) has the molecular formula C16H10ClFN2O2 and a molecular weight of 316.72 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID78802749
Molecular FormulaC16H10ClFN2O2
Molecular Weight316.72 g/mol
Exact Mass316.04
IUPAC NameN-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H10ClFN2O2/c17-10-5-6-13(12(18)8-10)19-16(22)14-7-9-3-1-2-4-11(9)15(21)20-14/h1-8H,(H,19,22)(H,20,21)
InChIKeyHQLCLMKLULQRIA-UHFFFAOYSA-N
XLogP3.57
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
N-(4-chloro-2-iodophenyl)-1H-indole-2-carboxamide
CID 103766830
N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 167872778
2-N,6-N-bis(4-chloro-2-fluorophenyl)pyridine-2,6-dicarboxamide
CID 3352552
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
N-[1-[(4-chlorophenyl)methyl]-2-oxo-3,4-dihydroquinolin-6-yl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 146085504
N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 86926449
N-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 7901318
1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide
CID 39948602
N-(4-chloro-2-fluorophenyl)-6-fluoropyridine-2-carboxamide
CID 113323409

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 78802749) is N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(Cl)cc1F)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is HQLCLMKLULQRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O2/c17-10-5-6-13(12(18)8-10)19-16(22)14-7-9-3-1-2-4-11(9)15(21)20-14/h1-8H,(H,19,22)(H,20,21).
What are the key properties of N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 316.72 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 78802749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).