4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one

C13H24N4O — CID 66196759

IUPAC4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one
SMILESO=C1CC(N2CC(N3CCNCC3)C2)CCCN1
InChIInChI=1S/C13H24N4O/c18-13-8-11(2-1-3-15-13)17-9-12(10-17)16-6-4-14-5-7-16/h11-12,14H,1-10H2,(H,15,18)
InChIKeyTUFMHNJDLWVTCE-UHFFFAOYSA-N
MW252.36 g/mol
LogP-0.76
Rot. Bonds2

About 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one

4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one (PubChem CID 66196759) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one
PubChem CID66196759
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one
SMILESO=C1CC(N2CC(N3CCNCC3)C2)CCCN1
InChIInChI=1S/C13H24N4O/c18-13-8-11(2-1-3-15-13)17-9-12(10-17)16-6-4-14-5-7-16/h11-12,14H,1-10H2,(H,15,18)
InChIKeyTUFMHNJDLWVTCE-UHFFFAOYSA-N
XLogP-0.76
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one?
The IUPAC name of 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one (CID 66196759) is 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one.
What is the SMILES notation for 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one?
The canonical SMILES for 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one is O=C1CC(N2CC(N3CCNCC3)C2)CCCN1.
What is the InChIKey of 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one?
The InChIKey is TUFMHNJDLWVTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c18-13-8-11(2-1-3-15-13)17-9-12(10-17)16-6-4-14-5-7-16/h11-12,14H,1-10H2,(H,15,18).
What are the key properties of 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one?
4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one has a molecular weight of 252.36 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one is sourced from PubChem (CID 66196759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).