azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone

C21H26ClN5O — CID 109124006

IUPACazepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nn1)N1CCCCCC1
InChIInChI=1S/C21H26ClN5O/c22-17-6-5-7-18(16-17)25-12-14-26(15-13-25)20-9-8-19(23-24-20)21(28)27-10-3-1-2-4-11-27/h5-9,16H,1-4,10-15H2
InChIKeyWMKSMKOOVNIMCK-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.47
Rot. Bonds3

About azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone

azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone (PubChem CID 109124006) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone
PubChem CID109124006
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Nameazepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nn1)N1CCCCCC1
InChIInChI=1S/C21H26ClN5O/c22-17-6-5-7-18(16-17)25-12-14-26(15-13-25)20-9-8-19(23-24-20)21(28)27-10-3-1-2-4-11-27/h5-9,16H,1-4,10-15H2
InChIKeyWMKSMKOOVNIMCK-UHFFFAOYSA-N
XLogP3.47
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 109111774
[6-[4-(3-methylphenyl)piperazin-1-yl]pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112677
[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109124005
[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109123948
[6-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363660
[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109286464
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111932
[6-[4-(3-methylphenyl)piperazin-1-yl]pyridazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 109116337
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111898
1-[4-[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 109111901
[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112634

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone (CID 109124006) is azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone is O=C(c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone?
The InChIKey is WMKSMKOOVNIMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c22-17-6-5-7-18(16-17)25-12-14-26(15-13-25)20-9-8-19(23-24-20)21(28)27-10-3-1-2-4-11-27/h5-9,16H,1-4,10-15H2.
What are the key properties of azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone?
azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone has a molecular weight of 399.93 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone is sourced from PubChem (CID 109124006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).