3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one

C18H27N5O — CID 126893583

IUPAC3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CC(N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C18H27N5O/c24-18-16(5-1-3-8-20-18)23-13-15(14-23)21-9-11-22(12-10-21)17-6-2-4-7-19-17/h2,4,6-7,15-16H,1,3,5,8-14H2,(H,20,24)
InChIKeyVIAZHVMWJDZRKT-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.56
Rot. Bonds3

About 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one

3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one (PubChem CID 126893583) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one
PubChem CID126893583
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CC(N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C18H27N5O/c24-18-16(5-1-3-8-20-18)23-13-15(14-23)21-9-11-22(12-10-21)17-6-2-4-7-19-17/h2,4,6-7,15-16H,1,3,5,8-14H2,(H,20,24)
InChIKeyVIAZHVMWJDZRKT-UHFFFAOYSA-N
XLogP0.56
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-cyclohexylazetidin-3-yl)-4-pyridin-2-ylpiperazine
CID 126893395
3-(4-pyridin-2-ylpiperazin-1-yl)azepane
CID 62642071
3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbaldehyde
CID 123583794
1-pyridin-2-yl-4-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)piperazine
CID 126893363
1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylazepane
CID 126893450
4-(4-pyridin-2-ylpiperazin-1-yl)piperidine-1-carbaldehyde
CID 142272690
4-(4-pyridin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 15045421
3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbonyl]-1H-pyridin-2-one
CID 126893294
2-cyclobutyl-4-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]pyrimidine
CID 126893632
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
ethane;2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine
CID 143719277
2,2-dimethyl-5-(4-pyridin-2-ylpiperazin-1-yl)cyclopentan-1-one
CID 167926790

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one?
The IUPAC name of 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one (CID 126893583) is 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CC(N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one?
The InChIKey is VIAZHVMWJDZRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c24-18-16(5-1-3-8-20-18)23-13-15(14-23)21-9-11-22(12-10-21)17-6-2-4-7-19-17/h2,4,6-7,15-16H,1,3,5,8-14H2,(H,20,24).
What are the key properties of 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one?
3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one has a molecular weight of 329.45 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one is sourced from PubChem (CID 126893583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).