1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one

C21H28FN3O2 — CID 54729069

IUPAC1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2ccc(F)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C21H28FN3O2/c1-4-23-10-12-24(13-11-23)20(16-6-8-17(22)9-7-16)19-18(26)14-15(3)25(5-2)21(19)27/h6-9,14,20,26H,4-5,10-13H2,1-3H3
InChIKeyKFDQVBGIUFABIZ-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.75
Rot. Bonds5

About 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one

1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54729069) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID54729069
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2ccc(F)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C21H28FN3O2/c1-4-23-10-12-24(13-11-23)20(16-6-8-17(22)9-7-16)19-18(26)14-15(3)25(5-2)21(19)27/h6-9,14,20,26H,4-5,10-13H2,1-3H3
InChIKeyKFDQVBGIUFABIZ-UHFFFAOYSA-N
XLogP2.75
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one (CID 54729069) is 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one is CCN1CCN(C(c2ccc(F)cc2)c2c(O)cc(C)n(CC)c2=O)CC1.
What is the InChIKey of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is KFDQVBGIUFABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-4-23-10-12-24(13-11-23)20(16-6-8-17(22)9-7-16)19-18(26)14-15(3)25(5-2)21(19)27/h6-9,14,20,26H,4-5,10-13H2,1-3H3.
What are the key properties of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 373.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54729069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).