2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one

C21H26FN3O3 — CID 95807607

IUPAC2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(C3CCN(C(=O)C(C)(C)C)CC3)n2)cc1F
InChIInChI=1S/C21H26FN3O3/c1-21(2,3)20(27)24-11-9-15(10-12-24)25-19(26)8-6-17(23-25)14-5-7-18(28-4)16(22)13-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyIZUXIMIRIOPPQU-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.27
Rot. Bonds3

About 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one

2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one (PubChem CID 95807607) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
PubChem CID95807607
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(C3CCN(C(=O)C(C)(C)C)CC3)n2)cc1F
InChIInChI=1S/C21H26FN3O3/c1-21(2,3)20(27)24-11-9-15(10-12-24)25-19(26)8-6-17(23-25)14-5-7-18(28-4)16(22)13-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyIZUXIMIRIOPPQU-UHFFFAOYSA-N
XLogP3.27
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one (CID 95807607) is 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(C3CCN(C(=O)C(C)(C)C)CC3)n2)cc1F.
What is the InChIKey of 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The InChIKey is IZUXIMIRIOPPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-21(2,3)20(27)24-11-9-15(10-12-24)25-19(26)8-6-17(23-25)14-5-7-18(28-4)16(22)13-14/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one has a molecular weight of 387.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 95807607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).