4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one

C15H15FN2O3 — CID 64693088

IUPAC4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(F)cc2C#CCO)CC1=O
InChIInChI=1S/C15H15FN2O3/c1-17-6-7-18(10-14(17)20)15(21)13-5-4-12(16)9-11(13)3-2-8-19/h4-5,9,19H,6-8,10H2,1H3
InChIKeyYXKMYSOVIXFGHP-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.08
Rot. Bonds1

About 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one

4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one (PubChem CID 64693088) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one
PubChem CID64693088
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(F)cc2C#CCO)CC1=O
InChIInChI=1S/C15H15FN2O3/c1-17-6-7-18(10-14(17)20)15(21)13-5-4-12(16)9-11(13)3-2-8-19/h4-5,9,19H,6-8,10H2,1H3
InChIKeyYXKMYSOVIXFGHP-UHFFFAOYSA-N
XLogP0.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
CID 65311302
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methylpiperazin-2-one
CID 107522681
4-[3-(3-hydroxyprop-1-ynyl)pyridine-4-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891762
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 107523333
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
(2,3-dimethylpiperidin-1-yl)-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124182
4-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102889204

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one (CID 64693088) is 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)c2ccc(F)cc2C#CCO)CC1=O.
What is the InChIKey of 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one?
The InChIKey is YXKMYSOVIXFGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-17-6-7-18(10-14(17)20)15(21)13-5-4-12(16)9-11(13)3-2-8-19/h4-5,9,19H,6-8,10H2,1H3.
What are the key properties of 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one?
4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one has a molecular weight of 290.29 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64693088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).