1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one

C22H23FN2O5 — CID 170502829

IUPAC1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one
SMILESCc1cc(C2CCCO2)oc(=O)c1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C22H23FN2O5/c1-14-11-18(17-3-2-10-29-17)30-22(28)20(14)21(27)25-9-8-24(19(26)13-25)12-15-4-6-16(23)7-5-15/h4-7,11,17H,2-3,8-10,12-13H2,1H3
InChIKeyOQUYOEUBORZRFD-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.42
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one

1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one (PubChem CID 170502829) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one
PubChem CID170502829
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one
SMILESCc1cc(C2CCCO2)oc(=O)c1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C22H23FN2O5/c1-14-11-18(17-3-2-10-29-17)30-22(28)20(14)21(27)25-9-8-24(19(26)13-25)12-15-4-6-16(23)7-5-15/h4-7,11,17H,2-3,8-10,12-13H2,1H3
InChIKeyOQUYOEUBORZRFD-UHFFFAOYSA-N
XLogP2.42
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one (CID 170502829) is 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one is Cc1cc(C2CCCO2)oc(=O)c1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one?
The InChIKey is OQUYOEUBORZRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-14-11-18(17-3-2-10-29-17)30-22(28)20(14)21(27)25-9-8-24(19(26)13-25)12-15-4-6-16(23)7-5-15/h4-7,11,17H,2-3,8-10,12-13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one?
1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one has a molecular weight of 414.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 170502829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).