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

C18H19Cl2FN2O3 — CID 139560117

IUPAC2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3c(F)cccc3Cl)CC2)c1O
InChIInChI=1S/C18H19Cl2FN2O3/c19-9-12-8-16(24)18(25)17(26-12)11-23-6-4-22(5-7-23)10-13-14(20)2-1-3-15(13)21/h1-3,8,25H,4-7,9-11H2
InChIKeyDYDQUVZNKKTPLK-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.19
Rot. Bonds5

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

2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (PubChem CID 139560117) has the molecular formula C18H19Cl2FN2O3 and a molecular weight of 401.27 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
PubChem CID139560117
Molecular FormulaC18H19Cl2FN2O3
Molecular Weight401.27 g/mol
Exact Mass400.08
IUPAC Name2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3c(F)cccc3Cl)CC2)c1O
InChIInChI=1S/C18H19Cl2FN2O3/c19-9-12-8-16(24)18(25)17(26-12)11-23-6-4-22(5-7-23)10-13-14(20)2-1-3-15(13)21/h1-3,8,25H,4-7,9-11H2
InChIKeyDYDQUVZNKKTPLK-UHFFFAOYSA-N
XLogP3.19
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (CID 139560117) is 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(Cc3c(F)cccc3Cl)CC2)c1O.
What is the InChIKey of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The InChIKey is DYDQUVZNKKTPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O3/c19-9-12-8-16(24)18(25)17(26-12)11-23-6-4-22(5-7-23)10-13-14(20)2-1-3-15(13)21/h1-3,8,25H,4-7,9-11H2.
What are the key properties of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one has a molecular weight of 401.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 139560117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).