2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one

C23H30FN3O3 — CID 139560761

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C23H30FN3O3/c24-19-6-4-18(5-7-19)15-26-10-12-27(13-11-26)17-22-23(29)21(28)14-20(30-22)16-25-8-2-1-3-9-25/h4-7,14,29H,1-3,8-13,15-17H2
InChIKeyPUBQIEAOOHZBTO-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.79
Rot. Bonds6

About 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one

2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one (PubChem CID 139560761) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
PubChem CID139560761
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C23H30FN3O3/c24-19-6-4-18(5-7-19)15-26-10-12-27(13-11-26)17-22-23(29)21(28)14-20(30-22)16-25-8-2-1-3-9-25/h4-7,14,29H,1-3,8-13,15-17H2
InChIKeyPUBQIEAOOHZBTO-UHFFFAOYSA-N
XLogP2.79
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
6-(Chloromethyl)-3-hydroxy-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 72194355
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
2-[(4-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993
6-(Chloromethyl)-3-hydroxy-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
CID 73354994
6-(Chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
CID 73354995
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 171349870
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 171356226
2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-oxo-2-(piperidin-1-yl)ethoxy]-4H-pyran-4-one
CID 7292891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one (CID 139560761) is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one is O=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The InChIKey is PUBQIEAOOHZBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c24-19-6-4-18(5-7-19)15-26-10-12-27(13-11-26)17-22-23(29)21(28)14-20(30-22)16-25-8-2-1-3-9-25/h4-7,14,29H,1-3,8-13,15-17H2.
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one has a molecular weight of 415.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 139560761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).