1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one

C14H25NO2 — CID 79560706

IUPAC1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C1CCOCC1
InChIInChI=1S/C14H25NO2/c1-12(16)11-14-5-3-2-4-8-15(14)13-6-9-17-10-7-13/h13-14H,2-11H2,1H3
InChIKeyONYDOQJGOSHVBQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.39
Rot. Bonds3

About 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one

1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one (PubChem CID 79560706) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one
PubChem CID79560706
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C1CCOCC1
InChIInChI=1S/C14H25NO2/c1-12(16)11-14-5-3-2-4-8-15(14)13-6-9-17-10-7-13/h13-14H,2-11H2,1H3
InChIKeyONYDOQJGOSHVBQ-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyclohexylpyrrolidin-2-yl)propan-2-one
CID 79546496
[1-(oxan-4-yl)piperidin-2-yl]methanol
CID 63937117
1-[1-(2-morpholin-4-ylethyl)azepan-2-yl]propan-2-one
CID 79560854
1-[1-(2-morpholin-4-ylethyl)piperidin-2-yl]propan-2-one
CID 79539535
2-[1-(oxolan-3-yl)pyrrolidin-2-yl]acetic acid
CID 63563210
2-[1-(4,4-dimethylcyclohexyl)piperidin-2-yl]acetic acid
CID 65063549
methyl 2-[1-(5-oxaspiro[3.5]nonan-8-yl)piperidin-2-yl]acetate
CID 79919281
2-(2-oxopropyl)azepane-1-carbaldehyde
CID 13117688
N-[(1-cyclohexylpiperidin-2-yl)methyl]acetamide
CID 70842242
1-(1-prop-2-ynylazepan-2-yl)propan-2-one
CID 79560607
N-[[1-(oxan-4-yl)piperidin-2-yl]methyl]cyclopropanamine
CID 63936106
1-[1-(cycloheptanecarbonyl)azepan-2-yl]propan-2-one
CID 79553595

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one (CID 79560706) is 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C1CCOCC1.
What is the InChIKey of 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one?
The InChIKey is ONYDOQJGOSHVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-12(16)11-14-5-3-2-4-8-15(14)13-6-9-17-10-7-13/h13-14H,2-11H2,1H3.
What are the key properties of 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one?
1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one has a molecular weight of 239.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-yl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79560706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).