3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

C26H30FN3O3 — CID 54703746

IUPAC3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C26H30FN3O3/c1-19-18-23(31)24(26(32)30(19)16-17-33-2)25(20-8-4-3-5-9-20)29-14-12-28(13-15-29)22-11-7-6-10-21(22)27/h3-11,18,25,31H,12-17H2,1-2H3
InChIKeyUVIBXARDBGFWSF-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.56
Rot. Bonds7

About 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54703746) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54703746
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C26H30FN3O3/c1-19-18-23(31)24(26(32)30(19)16-17-33-2)25(20-8-4-3-5-9-20)29-14-12-28(13-15-29)22-11-7-6-10-21(22)27/h3-11,18,25,31H,12-17H2,1-2H3
InChIKeyUVIBXARDBGFWSF-UHFFFAOYSA-N
XLogP3.56
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54703746) is 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccccc3F)CC2)c1=O.
What is the InChIKey of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is UVIBXARDBGFWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-19-18-23(31)24(26(32)30(19)16-17-33-2)25(20-8-4-3-5-9-20)29-14-12-28(13-15-29)22-11-7-6-10-21(22)27/h3-11,18,25,31H,12-17H2,1-2H3.
What are the key properties of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 451.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54703746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).