1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one

C17H20FN3O2 — CID 164579236

IUPAC1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1-c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C17H20FN3O2/c1-12-17(23)16(22)5-6-21(12)13-3-4-15(14(18)11-13)20-9-7-19(2)8-10-20/h3-6,11,23H,7-10H2,1-2H3
InChIKeyIMYCJZPVTPKJEA-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.74
Rot. Bonds2

About 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one

1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one (PubChem CID 164579236) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one
PubChem CID164579236
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1-c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C17H20FN3O2/c1-12-17(23)16(22)5-6-21(12)13-3-4-15(14(18)11-13)20-9-7-19(2)8-10-20/h3-6,11,23H,7-10H2,1-2H3
InChIKeyIMYCJZPVTPKJEA-UHFFFAOYSA-N
XLogP1.74
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one?
The IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one (CID 164579236) is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one?
The canonical SMILES for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one is Cc1c(O)c(=O)ccn1-c1ccc(N2CCN(C)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one?
The InChIKey is IMYCJZPVTPKJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-12-17(23)16(22)5-6-21(12)13-3-4-15(14(18)11-13)20-9-7-19(2)8-10-20/h3-6,11,23H,7-10H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one?
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one has a molecular weight of 317.36 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-hydroxy-2-methylpyridin-4-one is sourced from PubChem (CID 164579236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).