1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone

C8H14N2O3 — CID 11735587

IUPAC1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone
SMILESCC(=O)N1CCOCCN1C(C)=O
InChIInChI=1S/C8H14N2O3/c1-7(11)9-3-5-13-6-4-10(9)8(2)12/h3-6H2,1-2H3
InChIKeyMFIYYJKGKXOPMY-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.37
Rot. Bonds

About 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone

1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone (PubChem CID 11735587) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone
PubChem CID11735587
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone
SMILESCC(=O)N1CCOCCN1C(C)=O
InChIInChI=1S/C8H14N2O3/c1-7(11)9-3-5-13-6-4-10(9)8(2)12/h3-6H2,1-2H3
InChIKeyMFIYYJKGKXOPMY-UHFFFAOYSA-N
XLogP-0.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(5-propanoyl-1,4,5-oxadiazepan-4-yl)propan-1-one
CID 12845387
1,4-dioxane;propan-2-one
CID 22407776
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CID 158454049
1-[4-(1,4-oxazepane-4-carbonyl)piperazin-1-yl]ethanone
CID 154703363
1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
CID 2235310
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
carbonic acid;4-morpholin-4-ylmorpholine
CID 174547953
1-[4-[4-(morpholine-4-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
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N-acetylmorpholine-4-carboxamide
CID 102407930

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone?
The IUPAC name of 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone (CID 11735587) is 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone?
The canonical SMILES for 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone is CC(=O)N1CCOCCN1C(C)=O.
What is the InChIKey of 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone?
The InChIKey is MFIYYJKGKXOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-7(11)9-3-5-13-6-4-10(9)8(2)12/h3-6H2,1-2H3.
What are the key properties of 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone?
1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone has a molecular weight of 186.21 g/mol, XLogP of -0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-1,4,5-oxadiazepan-4-yl)ethanone is sourced from PubChem (CID 11735587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).