6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one

C17H18ClFN2O3 — CID 71591755

IUPAC6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(c3ccccc3F)CC2)c1O
InChIInChI=1S/C17H18ClFN2O3/c18-10-12-9-15(22)17(23)16(24-12)11-20-5-7-21(8-6-20)14-4-2-1-3-13(14)19/h1-4,9,23H,5-8,10-11H2
InChIKeyLBLBTFGKNOSXQT-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.55
Rot. Bonds4

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

6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 71591755) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID71591755
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Name6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(c3ccccc3F)CC2)c1O
InChIInChI=1S/C17H18ClFN2O3/c18-10-12-9-15(22)17(23)16(24-12)11-20-5-7-21(8-6-20)14-4-2-1-3-13(14)19/h1-4,9,23H,5-8,10-11H2
InChIKeyLBLBTFGKNOSXQT-UHFFFAOYSA-N
XLogP2.55
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetonitrile
CID 7178484
2-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-5-(2-oxopropoxy)-4H-pyran-4-one
CID 7178509
3-Hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 11347112
2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 705398
2-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 11290109
2-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 11313645
2-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 11371064
3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]-4H-pyran-4-one
CID 11372074
2-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 11738651
6-(Chloromethyl)-3-hydroxy-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 24905371
6-(Chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 71591754
6-(Chloromethyl)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 71661058

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one (CID 71591755) is 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(c3ccccc3F)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is LBLBTFGKNOSXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c18-10-12-9-15(22)17(23)16(24-12)11-20-5-7-21(8-6-20)14-4-2-1-3-13(14)19/h1-4,9,23H,5-8,10-11H2.
What are the key properties of 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 352.79 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 71591755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).