1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone

C9H17NO2 — CID 146290513

IUPAC1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone
SMILESCC(=O)N1CCC(C)OC(C)C1
InChIInChI=1S/C9H17NO2/c1-7-4-5-10(9(3)11)6-8(2)12-7/h7-8H,4-6H2,1-3H3
InChIKeyVFEYOAYVJSDWBD-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.03
Rot. Bonds

About 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone

1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 146290513) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone
PubChem CID146290513
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone
SMILESCC(=O)N1CCC(C)OC(C)C1
InChIInChI=1S/C9H17NO2/c1-7-4-5-10(9(3)11)6-8(2)12-7/h7-8H,4-6H2,1-3H3
InChIKeyVFEYOAYVJSDWBD-UHFFFAOYSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
CID 164644909
1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione
CID 164644918
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-(2,6-dimethylmorpholin-4-yl)propane-1,2-dione
CID 131176238
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one
CID 52520989
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66795051
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-(4-amino-3-methylpiperidin-1-yl)ethanone;hydrochloride
CID 71757060

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone (CID 146290513) is 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone is CC(=O)N1CCC(C)OC(C)C1.
What is the InChIKey of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is VFEYOAYVJSDWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-4-5-10(9(3)11)6-8(2)12-7/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone?
1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 171.24 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 146290513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).