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

C22H28FN3O3 — CID 139560376

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C22H28FN3O3/c23-18-5-3-17(4-6-18)14-25-9-11-26(12-10-25)16-21-22(28)20(27)13-19(29-21)15-24-7-1-2-8-24/h3-6,13,28H,1-2,7-12,14-16H2
InChIKeyIQVPLANXFJSLEC-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.40
Rot. Bonds6

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

2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one (PubChem CID 139560376) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
PubChem CID139560376
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C22H28FN3O3/c23-18-5-3-17(4-6-18)14-25-9-11-26(12-10-25)16-21-22(28)20(27)13-19(29-21)15-24-7-1-2-8-24/h3-6,13,28H,1-2,7-12,14-16H2
InChIKeyIQVPLANXFJSLEC-UHFFFAOYSA-N
XLogP2.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-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-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-5-methoxy-4H-pyran-4-one
CID 70711916

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one (CID 139560376) is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one is O=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The InChIKey is IQVPLANXFJSLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c23-18-5-3-17(4-6-18)14-25-9-11-26(12-10-25)16-21-22(28)20(27)13-19(29-21)15-24-7-1-2-8-24/h3-6,13,28H,1-2,7-12,14-16H2.
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one has a molecular weight of 401.48 g/mol, XLogP of 2.40, 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-(pyrrolidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 139560376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).