3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one

C18H22FN3O3 — CID 567238

IUPAC3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)C1c1cccc(F)c1
InChIInChI=1S/C18H22FN3O3/c1-12(23)15-16(13-3-2-4-14(19)11-13)22(18(25)17(15)24)10-9-21-7-5-20-6-8-21/h2-4,11,16,20,24H,5-10H2,1H3
InChIKeyMIACFBIYADCWIC-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.02
Rot. Bonds5

About 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one

3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one (PubChem CID 567238) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
PubChem CID567238
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)C1c1cccc(F)c1
InChIInChI=1S/C18H22FN3O3/c1-12(23)15-16(13-3-2-4-14(19)11-13)22(18(25)17(15)24)10-9-21-7-5-20-6-8-21/h2-4,11,16,20,24H,5-10H2,1H3
InChIKeyMIACFBIYADCWIC-UHFFFAOYSA-N
XLogP1.02
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 767041
(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306591
2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6942304
3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 567242
3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 2878429
(2R)-3-acetyl-1-[(2S)-2-aminopropyl]-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1496513
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 568033
3-acetyl-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792613
(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 1255776
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
3-acetyl-2-(4-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3141342
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
CID 3655748

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one (CID 567238) is 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)C1c1cccc(F)c1.
What is the InChIKey of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
The InChIKey is MIACFBIYADCWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-12(23)15-16(13-3-2-4-14(19)11-13)22(18(25)17(15)24)10-9-21-7-5-20-6-8-21/h2-4,11,16,20,24H,5-10H2,1H3.
What are the key properties of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one has a molecular weight of 347.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 567238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).