1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone

C12H20NO3- — CID 22983027

IUPAC1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone
SMILESCC(=O)C1(C)CCC2CCCCC2ON1[O-]
InChIInChI=1S/C12H20NO3/c1-9(14)12(2)8-7-10-5-3-4-6-11(10)16-13(12)15/h10-11H,3-8H2,1-2H3/q-1
InChIKeyDIEZKUCSWIZAKY-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.42
Rot. Bonds1

About 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone

1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone (PubChem CID 22983027) has the molecular formula C12H20NO3- and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone
PubChem CID22983027
Molecular FormulaC12H20NO3-
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Name1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone
SMILESCC(=O)C1(C)CCC2CCCCC2ON1[O-]
InChIInChI=1S/C12H20NO3/c1-9(14)12(2)8-7-10-5-3-4-6-11(10)16-13(12)15/h10-11H,3-8H2,1-2H3/q-1
InChIKeyDIEZKUCSWIZAKY-UHFFFAOYSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone with MolForge

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Related Compounds

5-cyclohexyl-2-methyloxolane-2-carboxylic acid
CID 127019504
acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene
CID 174905675
(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate
CID 13492071
acetic acid;cyclohexylcyclohexane
CID 67293698
1-(10a-acetyl-1,2,3,4,4a,4b,5,6,7,8,9,10-dodecahydrophenanthren-8a-yl)ethanone
CID 18519297
1-(1,2-dimethylazetidin-2-yl)ethanone
CID 130343037
(2S)-1-[(2S)-2-acetyl-2-methylpyrrolidin-1-yl]-2-cyclohexyl-2-(methylamino)ethanone
CID 146209701
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 21122216
5-(4,4-dimethylcyclohexyl)-1,3-oxazolidin-2-one
CID 130596283
(1-acetyl-9-bicyclo[3.3.1]nonanyl) acetate
CID 118461055

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone?
The IUPAC name of 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone (CID 22983027) is 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone?
The canonical SMILES for 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone is CC(=O)C1(C)CCC2CCCCC2ON1[O-].
What is the InChIKey of 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone?
The InChIKey is DIEZKUCSWIZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3/c1-9(14)12(2)8-7-10-5-3-4-6-11(10)16-13(12)15/h10-11H,3-8H2,1-2H3/q-1.
What are the key properties of 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone?
1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone is sourced from PubChem (CID 22983027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).