3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one

C11H15ClN4O2 — CID 121476454

IUPAC3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one
SMILESCn1ncc(NC2CCCCNC2=O)c(Cl)c1=O
InChIInChI=1S/C11H15ClN4O2/c1-16-11(18)9(12)8(6-14-16)15-7-4-2-3-5-13-10(7)17/h6-7,15H,2-5H2,1H3,(H,13,17)
InChIKeyIMFXSPMCZVAXTC-UHFFFAOYSA-N
MW270.72 g/mol
LogP0.51
Rot. Bonds2

About 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one

3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one (PubChem CID 121476454) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one
PubChem CID121476454
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one
SMILESCn1ncc(NC2CCCCNC2=O)c(Cl)c1=O
InChIInChI=1S/C11H15ClN4O2/c1-16-11(18)9(12)8(6-14-16)15-7-4-2-3-5-13-10(7)17/h6-7,15H,2-5H2,1H3,(H,13,17)
InChIKeyIMFXSPMCZVAXTC-UHFFFAOYSA-N
XLogP0.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-(cyclopentylamino)-2-methylpyridazin-3-one
CID 33286886
4-chloro-2-(2-methylpropyl)-5-[(2-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114436816
4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436804
3-[(1-methylpyrazol-4-yl)amino]azepan-2-one
CID 79770473
3-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445834
4-chloro-2-methyl-5-[(2-methylcyclopentyl)amino]pyridazin-3-one
CID 115613233
3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpyrrolidine-2,5-dione
CID 114417838
3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
CID 79578454
4-chloro-2-methyl-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 113222223
4-chloro-2-methyl-5-[(1-methylazepan-4-yl)amino]pyridazin-3-one
CID 121476455
4-chloro-2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-one
CID 158190785
4-chloro-2-methyl-5-[(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]pyridazin-3-one
CID 167818128

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one?
The IUPAC name of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one (CID 121476454) is 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one is Cn1ncc(NC2CCCCNC2=O)c(Cl)c1=O.
What is the InChIKey of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one?
The InChIKey is IMFXSPMCZVAXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-16-11(18)9(12)8(6-14-16)15-7-4-2-3-5-13-10(7)17/h6-7,15H,2-5H2,1H3,(H,13,17).
What are the key properties of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one?
3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one has a molecular weight of 270.72 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one is sourced from PubChem (CID 121476454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).