2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

C18H21FN2O3 — CID 139559978

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(Cc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H21FN2O3/c1-13-10-16(22)18(23)17(24-13)12-21-8-6-20(7-9-21)11-14-2-4-15(19)5-3-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyWSMHZYWKOUMALA-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.11
Rot. Bonds4

About 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 139559978) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID139559978
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(Cc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H21FN2O3/c1-13-10-16(22)18(23)17(24-13)12-21-8-6-20(7-9-21)11-14-2-4-15(19)5-3-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyWSMHZYWKOUMALA-UHFFFAOYSA-N
XLogP2.11
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[Benzyl(methyl)amino]methyl]-5-hydroxypyran-4-one
CID 130407957
2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
6-(Chloromethyl)-3-hydroxy-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 72194355
2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N,N-diethylacetamide
CID 7292953
3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]-4H-pyran-4-one
CID 11372074
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
2-((4-benzylpiperidin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 53367935
3-Hydroxy-6-methyl-2-[(4-phenyl-1-piperidyl)methyl]pyran-4-one
CID 71591064
2-[(4-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 139559978) is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(Cc3ccc(F)cc3)CC2)o1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is WSMHZYWKOUMALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-13-10-16(22)18(23)17(24-13)12-21-8-6-20(7-9-21)11-14-2-4-15(19)5-3-14/h2-5,10,23H,6-9,11-12H2,1H3.
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 332.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 139559978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).