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

C17H19FN2O4 — CID 705398

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(c3ccccc3F)CC2)c1O
InChIInChI=1S/C17H19FN2O4/c18-13-3-1-2-4-14(13)20-7-5-19(6-8-20)10-16-17(23)15(22)9-12(11-21)24-16/h1-4,9,21,23H,5-8,10-11H2
InChIKeyLBHQEARAAORMKS-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.30
Rot. Bonds4

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

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 705398) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID705398
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(c3ccccc3F)CC2)c1O
InChIInChI=1S/C17H19FN2O4/c18-13-3-1-2-4-14(13)20-7-5-19(6-8-20)10-16-17(23)15(22)9-12(11-21)24-16/h1-4,9,21,23H,5-8,10-11H2
InChIKeyLBHQEARAAORMKS-UHFFFAOYSA-N
XLogP1.30
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 705398) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(c3ccccc3F)CC2)c1O.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is LBHQEARAAORMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-13-3-1-2-4-14(13)20-7-5-19(6-8-20)10-16-17(23)15(22)9-12(11-21)24-16/h1-4,9,21,23H,5-8,10-11H2.
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 334.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 705398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).