N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide

C18H14FN3O3 — CID 100670922

IUPACN-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2c[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C18H14FN3O3/c1-20-16(23)13-8-10(6-7-15(13)19)22-18(25)14-9-21-17(24)12-5-3-2-4-11(12)14/h2-9H,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyVRAMNCKEDSGAQI-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.28
Rot. Bonds3

About N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 100670922) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID100670922
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC NameN-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2c[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C18H14FN3O3/c1-20-16(23)13-8-10(6-7-15(13)19)22-18(25)14-9-21-17(24)12-5-3-2-4-11(12)14/h2-9H,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyVRAMNCKEDSGAQI-UHFFFAOYSA-N
XLogP2.28
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[(4-fluorophenyl)methylcarbamoylamino]-N-methylbenzamide
CID 49285412
N-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162838
2-fluoro-N-methyl-5-(1-phenylethylcarbamoylamino)benzamide
CID 49285531
2,5-difluoro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 78802909
N-(3,4-dimethylphenyl)-1H-indole-3-carboxamide
CID 43399217
2-fluoro-5-[2-(2-fluorophenyl)ethylcarbamoylamino]-N-methylbenzamide
CID 49285859
5-acetamido-2-fluoro-N-(2-hydroxyphenyl)benzamide
CID 60571237
3-(4-fluoro-3-methylphenyl)-1-methyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 151009430
2-fluoro-N-(3-fluorophenyl)-5-(hydroxyamino)benzamide
CID 163637360
5-[[(2S)-2-(dimethylamino)-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide
CID 96533531
1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide
CID 119044409
2-fluoro-N-(4-fluorophenyl)-5-methylbenzamide
CID 62509352

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 100670922) is N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide is CNC(=O)c1cc(NC(=O)c2c[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is VRAMNCKEDSGAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-20-16(23)13-8-10(6-7-15(13)19)22-18(25)14-9-21-17(24)12-5-3-2-4-11(12)14/h2-9H,1H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(methylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 100670922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).