1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one

C11H18ClNO2 — CID 121204477

IUPAC1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCOCC2CCCC21
InChIInChI=1S/C11H18ClNO2/c1-8(12)11(14)13-5-6-15-7-9-3-2-4-10(9)13/h8-10H,2-7H2,1H3
InChIKeyWJLIYUIBCIXDTE-UHFFFAOYSA-N
MW231.72 g/mol
LogP1.64
Rot. Bonds1

About 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one

1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one (PubChem CID 121204477) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one
PubChem CID121204477
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCOCC2CCCC21
InChIInChI=1S/C11H18ClNO2/c1-8(12)11(14)13-5-6-15-7-9-3-2-4-10(9)13/h8-10H,2-7H2,1H3
InChIKeyWJLIYUIBCIXDTE-UHFFFAOYSA-N
XLogP1.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one with MolForge

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Related Compounds

(2S)-1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminopropan-1-one
CID 129498922
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-3-chloropropan-1-one
CID 121204479
1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
CID 129499918
1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
CID 129495245
(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
CID 121204481
2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 127001228
1-[(5aS,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-aminopropan-1-one
CID 129496768
3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
CID 129496869
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
CID 107031197
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloro-2-methylpropan-1-one
CID 65318934
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid
CID 121204472

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one?
The IUPAC name of 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one (CID 121204477) is 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one?
The canonical SMILES for 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one is CC(Cl)C(=O)N1CCOCC2CCCC21.
What is the InChIKey of 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one?
The InChIKey is WJLIYUIBCIXDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-8(12)11(14)13-5-6-15-7-9-3-2-4-10(9)13/h8-10H,2-7H2,1H3.
What are the key properties of 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one?
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one has a molecular weight of 231.72 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one is sourced from PubChem (CID 121204477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).