3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one

C19H23N3O3 — CID 53157732

IUPAC3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one
SMILESCOc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C19H23N3O3/c1-14-7-9-15(10-8-14)22-17(25-2)13-16(23)18(20-22)19(24)21-11-5-3-4-6-12-21/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyZLGVIQBQFKWQAP-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.57
Rot. Bonds3

About 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one

3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one (PubChem CID 53157732) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one
PubChem CID53157732
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one
SMILESCOc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C19H23N3O3/c1-14-7-9-15(10-8-14)22-17(25-2)13-16(23)18(20-22)19(24)21-11-5-3-4-6-12-21/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyZLGVIQBQFKWQAP-UHFFFAOYSA-N
XLogP2.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyridazin-4-one
CID 53157733
3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762
1-(3,4-difluorophenyl)-6-ethoxy-3-(piperidine-1-carbonyl)pyridazin-4-one
CID 53157767
6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one
CID 53157748
1-(3,4-difluorophenyl)-6-ethoxy-3-(pyrrolidine-1-carbonyl)pyridazin-4-one
CID 53157766
N-benzyl-6-methoxy-1-(4-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 53157495
ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
CID 8555696
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514
N-[[4-(dimethylamino)phenyl]methyl]-6-methoxy-1-(4-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 53157498
1-(3,4-dimethoxyphenyl)-6-methoxy-4-oxopyridazine-3-carboxylic acid
CID 50928021
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8548127

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one (CID 53157732) is 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one is COc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccc(C)cc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one?
The InChIKey is ZLGVIQBQFKWQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-7-9-15(10-8-14)22-17(25-2)13-16(23)18(20-22)19(24)21-11-5-3-4-6-12-21/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one?
3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one has a molecular weight of 341.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-6-methoxy-1-(4-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 53157732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).