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

C18H19BrClFN2O3 — CID 139570550

IUPAC2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O
InChIInChI=1S/C18H19BrClFN2O3/c19-13-2-1-12(15(21)7-13)10-22-3-5-23(6-4-22)11-17-18(25)16(24)8-14(9-20)26-17/h1-2,7-8,25H,3-6,9-11H2
InChIKeyJQFVRQNRIQCPOZ-UHFFFAOYSA-N
MW445.72 g/mol
LogP3.30
Rot. Bonds5

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

2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (PubChem CID 139570550) has the molecular formula C18H19BrClFN2O3 and a molecular weight of 445.72 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
PubChem CID139570550
Molecular FormulaC18H19BrClFN2O3
Molecular Weight445.72 g/mol
Exact Mass444.03
IUPAC Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O
InChIInChI=1S/C18H19BrClFN2O3/c19-13-2-1-12(15(21)7-13)10-22-3-5-23(6-4-22)11-17-18(25)16(24)8-14(9-20)26-17/h1-2,7-8,25H,3-6,9-11H2
InChIKeyJQFVRQNRIQCPOZ-UHFFFAOYSA-N
XLogP3.30
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.72
LogP ≤ 53.30
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-(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-[(4-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993
6-(Chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
CID 73354995
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 171349870
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 171356226
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 139559978
2-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 139561571
2-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139572831
2-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one
CID 139572842

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (CID 139570550) is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The InChIKey is JQFVRQNRIQCPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN2O3/c19-13-2-1-12(15(21)7-13)10-22-3-5-23(6-4-22)11-17-18(25)16(24)8-14(9-20)26-17/h1-2,7-8,25H,3-6,9-11H2.
What are the key properties of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one has a molecular weight of 445.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 139570550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).