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

C19H22FN3O3 — CID 52901384

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N2CCCCCC2)n1
InChIInChI=1S/C19H22FN3O3/c1-26-17-12-14(20)6-7-15(17)16-8-9-18(24)23(21-16)13-19(25)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyBYUHGTSORXEZFE-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.46
Rot. Bonds4

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

2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one (PubChem CID 52901384) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
PubChem CID52901384
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N2CCCCCC2)n1
InChIInChI=1S/C19H22FN3O3/c1-26-17-12-14(20)6-7-15(17)16-8-9-18(24)23(21-16)13-19(25)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyBYUHGTSORXEZFE-UHFFFAOYSA-N
XLogP2.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-fluoro-2-methoxyphenyl)-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one
CID 51049092
6-(2,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7666598
6-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7664521
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51044081
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3,4,5-trifluorophenyl)acetamide
CID 51054144
6-(2,4-dimethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 16811039
4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51054302
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 51044819
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054764
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53370931
2-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-methoxyphenyl)pyridazin-3-one
CID 121050754
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 53369569

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one (CID 52901384) is 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one is COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N2CCCCCC2)n1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one?
The InChIKey is BYUHGTSORXEZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-26-17-12-14(20)6-7-15(17)16-8-9-18(24)23(21-16)13-19(25)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one has a molecular weight of 359.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 52901384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).