6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

C25H27ClN4O3 — CID 53081452

IUPAC6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(C)cc4)n3)CC2)cc1Cl
InChIInChI=1S/C25H27ClN4O3/c1-18-4-7-20(8-5-18)30-24(31)11-10-23(27-30)28-12-3-13-29(15-14-28)25(32)17-19-6-9-22(33-2)21(26)16-19/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyXJSAJWNANQLPRR-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.48
Rot. Bonds5

About 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (PubChem CID 53081452) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
PubChem CID53081452
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(C)cc4)n3)CC2)cc1Cl
InChIInChI=1S/C25H27ClN4O3/c1-18-4-7-20(8-5-18)30-24(31)11-10-23(27-30)28-12-3-13-29(15-14-28)25(32)17-19-6-9-22(33-2)21(26)16-19/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyXJSAJWNANQLPRR-UHFFFAOYSA-N
XLogP3.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one with MolForge

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Related Compounds

2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081466
6-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 53081684
6-[4-(2-ethoxyacetyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081415
6-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081939
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
2-(3-chlorophenyl)-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]pyridazin-3-one
CID 53081791
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
N-(3,4-dimethoxyphenyl)-4-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide
CID 46335226
6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081418
6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081668
2-(3-chloro-4-methoxyphenyl)-1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197258
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (CID 53081452) is 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is COc1ccc(CC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(C)cc4)n3)CC2)cc1Cl.
What is the InChIKey of 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The InChIKey is XJSAJWNANQLPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-18-4-7-20(8-5-18)30-24(31)11-10-23(27-30)28-12-3-13-29(15-14-28)25(32)17-19-6-9-22(33-2)21(26)16-19/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one has a molecular weight of 466.97 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 53081452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).