1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one

C20H28FN3O2+2 — CID 54720750

IUPAC1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c([C@@H](c2ccccc2F)[NH+]2CC[NH+](C)CC2)c1=O
InChIInChI=1S/C20H26FN3O2/c1-4-24-14(2)13-17(25)18(20(24)26)19(15-7-5-6-8-16(15)21)23-11-9-22(3)10-12-23/h5-8,13,19,25H,4,9-12H2,1-3H3/p+2/t19-/m1/s1
InChIKeyLGWNVDGNYYRQJR-LJQANCHMSA-P
MW361.46 g/mol
LogP-0.48
Rot. Bonds4

About 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one

1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54720750) has the molecular formula C20H28FN3O2+2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID54720750
Molecular FormulaC20H28FN3O2+2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c([C@@H](c2ccccc2F)[NH+]2CC[NH+](C)CC2)c1=O
InChIInChI=1S/C20H26FN3O2/c1-4-24-14(2)13-17(25)18(20(24)26)19(15-7-5-6-8-16(15)21)23-11-9-22(3)10-12-23/h5-8,13,19,25H,4,9-12H2,1-3H3/p+2/t19-/m1/s1
InChIKeyLGWNVDGNYYRQJR-LJQANCHMSA-P
XLogP-0.48
TPSA51.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one with MolForge

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Related Compounds

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 70693037
(R)-3-Amino-4-(2-fluoro-phenyl)-1-[(R)-2-(4-fluoro-phenyl)-piperazin-1-yl]-butan-1-one
CID 9924995
3-((4-ethylpiperazin-1-yl)(phenyl)methyl)-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2(1H)-one
CID 54703743
3-[(4-Ethylpiperazin-1-yl)-(2-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54703760
N-[(4-fluorophenyl)methyl]-2-hydroxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
CID 54733182
N-[3-(4-acetylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 24685236
4-Hydroxy-1-(2-methoxyethyl)-6-methyl-3-[phenyl(piperidin-1-yl)methyl]pyridin-2-one
CID 54675965
1-ethyl-N-[(3-fluorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
CID 91912787
4-Hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperidin-1-yl)-phenylmethyl]pyridin-2-one
CID 54703741
4-Hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperazin-1-yl)-phenylmethyl]pyridin-2-one
CID 54703742
4-hydroxy-3-((4-(2-hydroxyethyl)piperazin-1-yl)(phenyl)methyl)-1-(2-methoxyethyl)-6-methylpyridin-2(1H)-one
CID 54703745
3-[(4-Ethylpiperazin-1-YL)(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-1,2-dihydropyridin-2-one
CID 54703763

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one (CID 54720750) is 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c([C@@H](c2ccccc2F)[NH+]2CC[NH+](C)CC2)c1=O.
What is the InChIKey of 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is LGWNVDGNYYRQJR-LJQANCHMSA-P. The full InChI is InChI=1S/C20H26FN3O2/c1-4-24-14(2)13-17(25)18(20(24)26)19(15-7-5-6-8-16(15)21)23-11-9-22(3)10-12-23/h5-8,13,19,25H,4,9-12H2,1-3H3/p+2/t19-/m1/s1.
What are the key properties of 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one?
1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 361.46 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54720750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).