N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide

C18H12FNO4 — CID 172905217

IUPACN-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3ccc(F)cc3c(=O)o2)c1
InChIInChI=1S/C18H12FNO4/c1-10(21)11-3-2-4-14(7-11)20-17(22)16-8-12-5-6-13(19)9-15(12)18(23)24-16/h2-9H,1H3,(H,20,22)
InChIKeyPWMMTAUSUPGIJL-UHFFFAOYSA-N
MW325.30 g/mol
LogP3.39
Rot. Bonds3

About N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide

N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide (PubChem CID 172905217) has the molecular formula C18H12FNO4 and a molecular weight of 325.30 g/mol. Its IUPAC name is N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide
PubChem CID172905217
Molecular FormulaC18H12FNO4
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC NameN-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3ccc(F)cc3c(=O)o2)c1
InChIInChI=1S/C18H12FNO4/c1-10(21)11-3-2-4-14(7-11)20-17(22)16-8-12-5-6-13(19)9-15(12)18(23)24-16/h2-9H,1H3,(H,20,22)
InChIKeyPWMMTAUSUPGIJL-UHFFFAOYSA-N
XLogP3.39
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
CID 753024
N-(3-acetylphenyl)-6-methyl-1-benzofuran-2-carboxamide
CID 84577090
7-fluoro-1-oxo-N-[2-(trifluoromethyl)phenyl]isochromene-3-carboxamide
CID 175652114
N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
CID 175652016
5-fluoro-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 78843203
N-(3-acetylphenyl)-6-methyl-4-oxochromene-2-carboxamide
CID 16648984
dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1220137
N-(3-acetylphenyl)-7-fluoro-2-methylquinoline-4-carboxamide
CID 46422715
3-acetamido-N-(3-fluorophenyl)benzamide
CID 2443243
N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide
CID 172905498
N-(3-bromophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide
CID 175651972
N-(3-acetylphenyl)-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 84578185

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide (CID 172905217) is N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide is CC(=O)c1cccc(NC(=O)c2cc3ccc(F)cc3c(=O)o2)c1.
What is the InChIKey of N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide?
The InChIKey is PWMMTAUSUPGIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO4/c1-10(21)11-3-2-4-14(7-11)20-17(22)16-8-12-5-6-13(19)9-15(12)18(23)24-16/h2-9H,1H3,(H,20,22).
What are the key properties of N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide?
N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide has a molecular weight of 325.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172905217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).