2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one

C25H26FN3O3 — CID 51048810

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)n2)c(F)c1
InChIInChI=1S/C25H26FN3O3/c1-32-20-7-8-21(22(26)16-20)23-9-10-24(30)29(27-23)17-25(31)28-13-11-19(12-14-28)15-18-5-3-2-4-6-18/h2-10,16,19H,11-15,17H2,1H3
InChIKeyLAFRUBILIORNFU-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one (PubChem CID 51048810) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one
PubChem CID51048810
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)n2)c(F)c1
InChIInChI=1S/C25H26FN3O3/c1-32-20-7-8-21(22(26)16-20)23-9-10-24(30)29(27-23)17-25(31)28-13-11-19(12-14-28)15-18-5-3-2-4-6-18/h2-10,16,19H,11-15,17H2,1H3
InChIKeyLAFRUBILIORNFU-UHFFFAOYSA-N
XLogP3.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one (CID 51048810) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
The InChIKey is LAFRUBILIORNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-32-20-7-8-21(22(26)16-20)23-9-10-24(30)29(27-23)17-25(31)28-13-11-19(12-14-28)15-18-5-3-2-4-6-18/h2-10,16,19H,11-15,17H2,1H3.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one has a molecular weight of 435.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 51048810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).