N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide

C16H10F2N2O2 — CID 78802764

IUPACN-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H10F2N2O2/c17-12-6-5-10(8-13(12)18)19-16(22)14-7-9-3-1-2-4-11(9)15(21)20-14/h1-8H,(H,19,22)(H,20,21)
InChIKeyLRDQRHGOUOONNH-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.06
Rot. Bonds2

About N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 78802764) has the molecular formula C16H10F2N2O2 and a molecular weight of 300.26 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID78802764
Molecular FormulaC16H10F2N2O2
Molecular Weight300.26 g/mol
Exact Mass300.07
IUPAC NameN-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H10F2N2O2/c17-12-6-5-10(8-13(12)18)19-16(22)14-7-9-3-1-2-4-11(9)15(21)20-14/h1-8H,(H,19,22)(H,20,21)
InChIKeyLRDQRHGOUOONNH-UHFFFAOYSA-N
XLogP3.06
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802749
N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
5-chloro-N-(3,4-difluorophenyl)-1H-indole-2-carboxamide
CID 113207264
N-(3,4-difluorophenyl)-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 51046391
1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide
CID 155946239
N-[1-[(4-chlorophenyl)methyl]-2-oxo-3,4-dihydroquinolin-6-yl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 146085504
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 60576172
N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 78803456
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
1-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2H-isoquinoline-3-carboxamide
CID 78813070

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 78802764) is N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is LRDQRHGOUOONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O2/c17-12-6-5-10(8-13(12)18)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-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 300.26 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 78802764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).