6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine

C12H23NO — CID 144812676

IUPAC6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine
SMILESCCC1(C)CNCC2OCCCC2C1
InChIInChI=1S/C12H23NO/c1-3-12(2)7-10-5-4-6-14-11(10)8-13-9-12/h10-11,13H,3-9H2,1-2H3
InChIKeyGKDBJFLMFHEROU-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.19
Rot. Bonds1

About 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine

6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine (PubChem CID 144812676) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine.

Molecular Properties

Compound Name6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine
PubChem CID144812676
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine
SMILESCCC1(C)CNCC2OCCCC2C1
InChIInChI=1S/C12H23NO/c1-3-12(2)7-10-5-4-6-14-11(10)8-13-9-12/h10-11,13H,3-9H2,1-2H3
InChIKeyGKDBJFLMFHEROU-UHFFFAOYSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine?
The IUPAC name of 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine (CID 144812676) is 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine.
What is the SMILES notation for 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine?
The canonical SMILES for 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine is CCC1(C)CNCC2OCCCC2C1.
What is the InChIKey of 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine?
The InChIKey is GKDBJFLMFHEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-12(2)7-10-5-4-6-14-11(10)8-13-9-12/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine?
6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine has a molecular weight of 197.32 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-methyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrano[2,3-c]azepine is sourced from PubChem (CID 144812676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).