3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

C21H28FN3O3 — CID 54739575

IUPAC3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c1=O
InChIInChI=1S/C21H28FN3O3/c1-15-14-18(26)19(21(27)25(15)12-13-28-3)20(16-4-6-17(22)7-5-16)24-10-8-23(2)9-11-24/h4-7,14,20,26H,8-13H2,1-3H3/t20-/m1/s1
InChIKeyGXWZRDASYJFLFX-HXUWFJFHSA-N
MW389.47 g/mol
LogP1.98
Rot. Bonds6

About 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54739575) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54739575
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c1=O
InChIInChI=1S/C21H28FN3O3/c1-15-14-18(26)19(21(27)25(15)12-13-28-3)20(16-4-6-17(22)7-5-16)24-10-8-23(2)9-11-24/h4-7,14,20,26H,8-13H2,1-3H3/t20-/m1/s1
InChIKeyGXWZRDASYJFLFX-HXUWFJFHSA-N
XLogP1.98
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54739575) is 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c1=O.
What is the InChIKey of 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is GXWZRDASYJFLFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-15-14-18(26)19(21(27)25(15)12-13-28-3)20(16-4-6-17(22)7-5-16)24-10-8-23(2)9-11-24/h4-7,14,20,26H,8-13H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 389.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54739575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).