3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one

C15H26N2O3 — CID 79120079

IUPAC3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one
SMILESCN(C1CCC2(CC1)OCCO2)C1CCCCNC1=O
InChIInChI=1S/C15H26N2O3/c1-17(13-4-2-3-9-16-14(13)18)12-5-7-15(8-6-12)19-10-11-20-15/h12-13H,2-11H2,1H3,(H,16,18)
InChIKeyWVLCLFSNXHDUAG-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.27
Rot. Bonds2

About 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one

3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one (PubChem CID 79120079) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one
PubChem CID79120079
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one
SMILESCN(C1CCC2(CC1)OCCO2)C1CCCCNC1=O
InChIInChI=1S/C15H26N2O3/c1-17(13-4-2-3-9-16-14(13)18)12-5-7-15(8-6-12)19-10-11-20-15/h12-13H,2-11H2,1H3,(H,16,18)
InChIKeyWVLCLFSNXHDUAG-UHFFFAOYSA-N
XLogP1.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one?
The IUPAC name of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one (CID 79120079) is 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one.
What is the SMILES notation for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one?
The canonical SMILES for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one is CN(C1CCC2(CC1)OCCO2)C1CCCCNC1=O.
What is the InChIKey of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one?
The InChIKey is WVLCLFSNXHDUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-17(13-4-2-3-9-16-14(13)18)12-5-7-15(8-6-12)19-10-11-20-15/h12-13H,2-11H2,1H3,(H,16,18).
What are the key properties of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one?
3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one has a molecular weight of 282.38 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]azepan-2-one is sourced from PubChem (CID 79120079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).