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

C26H30FN3O3 — CID 54739334

IUPAC1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C26H30FN3O3/c1-4-30-18(2)16-23(31)24(26(30)32)25(19-8-7-9-20(17-19)33-3)29-14-12-28(13-15-29)22-11-6-5-10-21(22)27/h5-11,16-17,25,31H,4,12-15H2,1-3H3/t25-/m0/s1
InChIKeyJSFDBKQWARFDDV-VWLOTQADSA-N
MW451.54 g/mol
LogP3.94
Rot. Bonds6

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

1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54739334) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID54739334
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C26H30FN3O3/c1-4-30-18(2)16-23(31)24(26(30)32)25(19-8-7-9-20(17-19)33-3)29-14-12-28(13-15-29)22-11-6-5-10-21(22)27/h5-11,16-17,25,31H,4,12-15H2,1-3H3/t25-/m0/s1
InChIKeyJSFDBKQWARFDDV-VWLOTQADSA-N
XLogP3.94
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729093
3-[(R)-(3-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54739367
3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54739382
3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739499
3-[(R)-(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739569
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739508
3-[(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54692623
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739600
1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54739400
1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729094
1-ethyl-3-[(R)-(3-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 92762526
1-ethyl-3-[(4-ethylpiperazin-1-yl)-(3-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729071

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one (CID 54739334) is 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O.
What is the InChIKey of 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is JSFDBKQWARFDDV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-4-30-18(2)16-23(31)24(26(30)32)25(19-8-7-9-20(17-19)33-3)29-14-12-28(13-15-29)22-11-6-5-10-21(22)27/h5-11,16-17,25,31H,4,12-15H2,1-3H3/t25-/m0/s1.
What are the key properties of 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 451.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54739334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).