3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one

C18H16FN2O3+ — CID 3655748

IUPAC3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2ccc[nH+]c2)C1c1cccc(F)c1
InChIInChI=1S/C18H15FN2O3/c1-11(22)15-16(13-5-2-6-14(19)8-13)21(18(24)17(15)23)10-12-4-3-7-20-9-12/h2-9,16,23H,10H2,1H3/p+1
InChIKeyCOYRNNSTHNWHCG-UHFFFAOYSA-O
MW327.34 g/mol
LogP2.12
Rot. Bonds4

About 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one

3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 3655748) has the molecular formula C18H16FN2O3+ and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID3655748
Molecular FormulaC18H16FN2O3+
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2ccc[nH+]c2)C1c1cccc(F)c1
InChIInChI=1S/C18H15FN2O3/c1-11(22)15-16(13-5-2-6-14(19)8-13)21(18(24)17(15)23)10-12-4-3-7-20-9-12/h2-9,16,23H,10H2,1H3/p+1
InChIKeyCOYRNNSTHNWHCG-UHFFFAOYSA-O
XLogP2.12
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306591
[2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912
2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6942304
(2R)-3-acetyl-1-[(2S)-2-aminopropyl]-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1496513
1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50773859
methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate
CID 1496325
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 567238
3-acetyl-1-benzyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 22725660
2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
CID 4747533
3-acetyl-4-hydroxy-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 10177458
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one (CID 3655748) is 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(Cc2ccc[nH+]c2)C1c1cccc(F)c1.
What is the InChIKey of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is COYRNNSTHNWHCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15FN2O3/c1-11(22)15-16(13-5-2-6-14(19)8-13)21(18(24)17(15)23)10-12-4-3-7-20-9-12/h2-9,16,23H,10H2,1H3/p+1.
What are the key properties of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 327.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3655748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).