3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine

C9H14N2O — CID 82414122

IUPAC3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine
SMILESCc1onc2c1CNC(C)CC2
InChIInChI=1S/C9H14N2O/c1-6-3-4-9-8(5-10-6)7(2)12-11-9/h6,10H,3-5H2,1-2H3
InChIKeyGIHBAGNXWOMUQX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.41
Rot. Bonds

About 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine

3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine (PubChem CID 82414122) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine.

Molecular Properties

Compound Name3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine
PubChem CID82414122
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine
SMILESCc1onc2c1CNC(C)CC2
InChIInChI=1S/C9H14N2O/c1-6-3-4-9-8(5-10-6)7(2)12-11-9/h6,10H,3-5H2,1-2H3
InChIKeyGIHBAGNXWOMUQX-UHFFFAOYSA-N
XLogP1.41
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine?
The IUPAC name of 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine (CID 82414122) is 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine.
What is the SMILES notation for 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine?
The canonical SMILES for 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine is Cc1onc2c1CNC(C)CC2.
What is the InChIKey of 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine?
The InChIKey is GIHBAGNXWOMUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-3-4-9-8(5-10-6)7(2)12-11-9/h6,10H,3-5H2,1-2H3.
What are the key properties of 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine?
3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine has a molecular weight of 166.22 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,3-c]azepine is sourced from PubChem (CID 82414122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).