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

5-(Azepan-3-ylamino)-4-chloro-2-methylpyridazin-3-one
CID 113585522
US10239861, Example 1
CID 121472623
US10239861, Example 57
CID 121472625
US10239861, Example 58
CID 121472670
US10239861, Example 15
CID 121476463
US10239861, Example 14
CID 121472669
2-[(5-Chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanamide
CID 75432941
4-Chloro-5-[(1-ethylazepan-3-yl)amino]-2-methylpyridazin-3-one
CID 121472638
4-chloro-5-[[(3R)-1-methylazepan-3-yl]amino]-2-propan-2-ylpyridazin-3-one
CID 121476469
3-[(5-Chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one
CID 134229767
3-[(5-Chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one
CID 145119258
3-[4-(Methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione
CID 175638062

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).