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

C18H20ClFN2O3 — CID 46933337

IUPAC6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C18H20ClFN2O3/c19-10-15-9-16(23)18(24)17(25-15)12-22-7-5-21(6-8-22)11-13-1-3-14(20)4-2-13/h1-4,9,24H,5-8,10-12H2
InChIKeyJTRXVXYUDLNWAA-UHFFFAOYSA-N
MW366.82 g/mol
LogP2.54
Rot. Bonds5

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

6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 46933337) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID46933337
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC Name6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C18H20ClFN2O3/c19-10-15-9-16(23)18(24)17(25-15)12-22-7-5-21(6-8-22)11-13-1-3-14(20)4-2-13/h1-4,9,24H,5-8,10-12H2
InChIKeyJTRXVXYUDLNWAA-UHFFFAOYSA-N
XLogP2.54
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 52.54
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

6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-(Chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 46933338
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
6-(Chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73347429
6-(Chloromethyl)-2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73352038
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
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-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one
CID 71654947
6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
CID 71654949
2-[(4-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (CID 46933337) is 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is JTRXVXYUDLNWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3/c19-10-15-9-16(23)18(24)17(25-15)12-22-7-5-21(6-8-22)11-13-1-3-14(20)4-2-13/h1-4,9,24H,5-8,10-12H2.
What are the key properties of 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 366.82 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 46933337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).