2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one

C24H23FN2O4 — CID 7178505

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one
SMILESO=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C24H23FN2O4/c25-19-6-8-20(9-7-19)27-12-10-26(11-13-27)15-21-14-22(28)24(17-30-21)31-16-23(29)18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2
InChIKeyFFQNKXZSNAMGLF-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.36
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one (PubChem CID 7178505) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one
PubChem CID7178505
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one
SMILESO=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C24H23FN2O4/c25-19-6-8-20(9-7-19)27-12-10-26(11-13-27)15-21-14-22(28)24(17-30-21)31-16-23(29)18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2
InChIKeyFFQNKXZSNAMGLF-UHFFFAOYSA-N
XLogP3.36
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one (CID 7178505) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one is O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)c1ccccc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one?
The InChIKey is FFQNKXZSNAMGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c25-19-6-8-20(9-7-19)27-12-10-26(11-13-27)15-21-14-22(28)24(17-30-21)31-16-23(29)18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one has a molecular weight of 422.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenacyloxypyran-4-one is sourced from PubChem (CID 7178505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).