3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

C11H21NO — CID 83217860

IUPAC3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESCC(C)C1CNC2CCCC2CO1
InChIInChI=1S/C11H21NO/c1-8(2)11-6-12-10-5-3-4-9(10)7-13-11/h8-12H,3-7H2,1-2H3
InChIKeyLUSHSLVKXJTRBD-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.80
Rot. Bonds1

About 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (PubChem CID 83217860) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.

Molecular Properties

Compound Name3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
PubChem CID83217860
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESCC(C)C1CNC2CCCC2CO1
InChIInChI=1S/C11H21NO/c1-8(2)11-6-12-10-5-3-4-9(10)7-13-11/h8-12H,3-7H2,1-2H3
InChIKeyLUSHSLVKXJTRBD-UHFFFAOYSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The IUPAC name of 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (CID 83217860) is 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.
What is the SMILES notation for 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The canonical SMILES for 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is CC(C)C1CNC2CCCC2CO1.
What is the InChIKey of 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The InChIKey is LUSHSLVKXJTRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-8(2)11-6-12-10-5-3-4-9(10)7-13-11/h8-12H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine has a molecular weight of 183.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is sourced from PubChem (CID 83217860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).