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

C16H13FN2O2 — CID 110690445

IUPACN-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)Nc2ccc(F)cc2)Cc2ccccc21
InChIInChI=1S/C16H13FN2O2/c17-11-5-7-12(8-6-11)18-16(21)14-9-10-3-1-2-4-13(10)15(20)19-14/h1-8,14H,9H2,(H,18,21)(H,19,20)
InChIKeyCPUQCGLUKVSIGG-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.12
Rot. Bonds2

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

N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 110690445) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID110690445
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC NameN-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)Nc2ccc(F)cc2)Cc2ccccc21
InChIInChI=1S/C16H13FN2O2/c17-11-5-7-12(8-6-11)18-16(21)14-9-10-3-1-2-4-13(10)15(20)19-14/h1-8,14H,9H2,(H,18,21)(H,19,20)
InChIKeyCPUQCGLUKVSIGG-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690475
(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 117076188
1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690484
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690446
methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
CID 110690478
N-(2,3-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690503
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499
N-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690377
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 125167141
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
CID 37443076
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 110690445) is N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is O=C1NC(C(=O)Nc2ccc(F)cc2)Cc2ccccc21.
What is the InChIKey of N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is CPUQCGLUKVSIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-11-5-7-12(8-6-11)18-16(21)14-9-10-3-1-2-4-13(10)15(20)19-14/h1-8,14H,9H2,(H,18,21)(H,19,20).
What are the key properties of N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 284.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 110690445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).