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

C27H32FN3O4 — CID 54739508

IUPAC3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C27H32FN3O4/c1-19-17-24(32)25(27(33)31(19)15-16-34-2)26(20-5-4-6-23(18-20)35-3)30-13-11-29(12-14-30)22-9-7-21(28)8-10-22/h4-10,17-18,26,32H,11-16H2,1-3H3/t26-/m0/s1
InChIKeyVAXQAOLNKRIVPC-SANMLTNESA-N
MW481.57 g/mol
LogP3.57
Rot. Bonds8

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

3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54739508) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54739508
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C27H32FN3O4/c1-19-17-24(32)25(27(33)31(19)15-16-34-2)26(20-5-4-6-23(18-20)35-3)30-13-11-29(12-14-30)22-9-7-21(28)8-10-22/h4-10,17-18,26,32H,11-16H2,1-3H3/t26-/m0/s1
InChIKeyVAXQAOLNKRIVPC-SANMLTNESA-N
XLogP3.57
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(S)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 54739504
1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54739400
3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739575
3-[(R)-(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739569
1-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729094
1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54739334
3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739499
3-[(3,4-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54692561
3-[(2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54703761
1-ethyl-3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54739349
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(R)-phenyl(piperidin-1-yl)methyl]pyridin-2-one
CID 92693364
3-[(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54692623

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54739508) is 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is VAXQAOLNKRIVPC-SANMLTNESA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-19-17-24(32)25(27(33)31(19)15-16-34-2)26(20-5-4-6-23(18-20)35-3)30-13-11-29(12-14-30)22-9-7-21(28)8-10-22/h4-10,17-18,26,32H,11-16H2,1-3H3/t26-/m0/s1.
What are the key properties of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 481.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54739508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).