7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine

C11H21NO — CID 43498441

IUPAC7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
SMILESCCC1CCC2OCCCNC2C1
InChIInChI=1S/C11H21NO/c1-2-9-4-5-11-10(8-9)12-6-3-7-13-11/h9-12H,2-8H2,1H3
InChIKeyIGWKBJSVSRILIB-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.94
Rot. Bonds1

About 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine

7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine (PubChem CID 43498441) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine.

Molecular Properties

Compound Name7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
PubChem CID43498441
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
SMILESCCC1CCC2OCCCNC2C1
InChIInChI=1S/C11H21NO/c1-2-9-4-5-11-10(8-9)12-6-3-7-13-11/h9-12H,2-8H2,1H3
InChIKeyIGWKBJSVSRILIB-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The IUPAC name of 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine (CID 43498441) is 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine.
What is the SMILES notation for 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The canonical SMILES for 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine is CCC1CCC2OCCCNC2C1.
What is the InChIKey of 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The InChIKey is IGWKBJSVSRILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-2-9-4-5-11-10(8-9)12-6-3-7-13-11/h9-12H,2-8H2,1H3.
What are the key properties of 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine has a molecular weight of 183.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine is sourced from PubChem (CID 43498441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).