2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one

C24H25FN2O3 — CID 7293049

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(F)c1
InChIInChI=1S/C24H25FN2O3/c25-21-8-4-7-20(13-21)17-30-24-18-29-22(14-23(24)28)16-27-11-9-26(10-12-27)15-19-5-2-1-3-6-19/h1-8,13-14,18H,9-12,15-17H2
InChIKeyXCDPPRHVQGDCDI-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.68
Rot. Bonds7

About 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one (PubChem CID 7293049) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
PubChem CID7293049
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(F)c1
InChIInChI=1S/C24H25FN2O3/c25-21-8-4-7-20(13-21)17-30-24-18-29-22(14-23(24)28)16-27-11-9-26(10-12-27)15-19-5-2-1-3-6-19/h1-8,13-14,18H,9-12,15-17H2
InChIKeyXCDPPRHVQGDCDI-UHFFFAOYSA-N
XLogP3.68
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(benzyloxy)-2-methyl-4(1H)-pyridinone
CID 660782
N-Benzyl-3-benzyloxy-2-pyridone
CID 90335
3-(benzyloxy)-1-(4-fluorobenzyl)-2-methyl-4(1H)-pyridinone
CID 3623031
5-[(p-fluorophenyl)methoxy]-2-[(1,2,3,4-tetrahydro-2-isoquinolyl)methyl]-4H-pyran-4-one
CID 7293053
2-(4-Benzyl-1-piperazinyl)ethyl bis(4-fluorophenyl)methyl ether
CID 12634879
2-((4-benzylpiperazin-1-yl)methyl)-5-((2-chloro-6-fluorobenzyl)oxy)-4H-pyran-4-one
CID 18575733
2-((4-phenylpiperazin-1-yl)methyl)-5-((4-(trifluoromethyl)benzyl)oxy)-4H-pyran-4-one
CID 18575734
2-(4-benzylpiperazine-1-carbonyl)-5-((4-fluorobenzyl)oxy)-1-methylpyridin-4(1H)-one
CID 30858948
ethyl 4-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperazine-1-carboxylate
CID 42227175
N-(1-benzylpiperidin-4-yl)-5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxamide
CID 42227287
4-[(Benzyloxy)acetyl]-1-(2-fluorobenzyl)-2-piperazinone
CID 70715078
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one
CID 7292975

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one (CID 7293049) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one is O=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(F)c1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
The InChIKey is XCDPPRHVQGDCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c25-21-8-4-7-20(13-21)17-30-24-18-29-22(14-23(24)28)16-27-11-9-26(10-12-27)15-19-5-2-1-3-6-19/h1-8,13-14,18H,9-12,15-17H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one has a molecular weight of 408.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7293049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).