1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one

C16H23N3O2 — CID 104670553

IUPAC1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(C)nnc1C
InChIInChI=1S/C16H23N3O2/c1-11-9-15(13(3)18-17-11)16(21)19-8-6-4-5-7-14(19)10-12(2)20/h9,14H,4-8,10H2,1-3H3
InChIKeyHHOILXVPMCUVKU-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.46
Rot. Bonds3

About 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one

1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one (PubChem CID 104670553) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one
PubChem CID104670553
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(C)nnc1C
InChIInChI=1S/C16H23N3O2/c1-11-9-15(13(3)18-17-11)16(21)19-8-6-4-5-7-14(19)10-12(2)20/h9,14H,4-8,10H2,1-3H3
InChIKeyHHOILXVPMCUVKU-UHFFFAOYSA-N
XLogP2.46
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104671185
1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 102801589
1-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 79553133
[2-(1-aminoethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671402
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
CID 79541273
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79548881
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
1-[1-(3-ethyl-1-methylpyrazole-4-carbonyl)piperidin-2-yl]propan-2-one
CID 102810537
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one (CID 104670553) is 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1cc(C)nnc1C.
What is the InChIKey of 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one?
The InChIKey is HHOILXVPMCUVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-9-15(13(3)18-17-11)16(21)19-8-6-4-5-7-14(19)10-12(2)20/h9,14H,4-8,10H2,1-3H3.
What are the key properties of 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one?
1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one has a molecular weight of 289.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 104670553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).