2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one

C25H25FN2O5 — CID 44898221

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
SMILESCOc1ccc(C(=O)COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1
InChIInChI=1S/C25H25FN2O5/c1-31-21-8-2-18(3-9-21)24(30)16-33-25-17-32-22(14-23(25)29)15-27-10-12-28(13-11-27)20-6-4-19(26)5-7-20/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyXPSIHFBIEOJMSO-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.37
Rot. Bonds8

About 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one (PubChem CID 44898221) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
PubChem CID44898221
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
SMILESCOc1ccc(C(=O)COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1
InChIInChI=1S/C25H25FN2O5/c1-31-21-8-2-18(3-9-21)24(30)16-33-25-17-32-22(14-23(25)29)15-27-10-12-28(13-11-27)20-6-4-19(26)5-7-20/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyXPSIHFBIEOJMSO-UHFFFAOYSA-N
XLogP3.37
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-di(propan-2-yl)acetamide
CID 18575721
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 16803012
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 7292993
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41184730
5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16802996
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
CID 51052315
N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide
CID 71700457
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
N-[(4-methoxyphenyl)methyl]-2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxyacetamide
CID 51044682
N-[(4-fluorophenyl)methyl]-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 71829044
N-(2,5-dimethoxyphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51053797

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one (CID 44898221) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one is COc1ccc(C(=O)COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
The InChIKey is XPSIHFBIEOJMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-31-21-8-2-18(3-9-21)24(30)16-33-25-17-32-22(14-23(25)29)15-27-10-12-28(13-11-27)20-6-4-19(26)5-7-20/h2-9,14,17H,10-13,15-16H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one has a molecular weight of 452.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 44898221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).