2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine

C12H23NO — CID 171431843

IUPAC2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine
SMILESCC(C)C1=C(C(C)(C)C)OCCCN1
InChIInChI=1S/C12H23NO/c1-9(2)10-11(12(3,4)5)14-8-6-7-13-10/h9,13H,6-8H2,1-5H3
InChIKeyZANPTQOPCXCZHL-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.91
Rot. Bonds1

About 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine

2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine (PubChem CID 171431843) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine.

Molecular Properties

Compound Name2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine
PubChem CID171431843
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine
SMILESCC(C)C1=C(C(C)(C)C)OCCCN1
InChIInChI=1S/C12H23NO/c1-9(2)10-11(12(3,4)5)14-8-6-7-13-10/h9,13H,6-8H2,1-5H3
InChIKeyZANPTQOPCXCZHL-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine 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 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine?
The IUPAC name of 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine (CID 171431843) is 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine.
What is the SMILES notation for 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine?
The canonical SMILES for 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine is CC(C)C1=C(C(C)(C)C)OCCCN1.
What is the InChIKey of 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine?
The InChIKey is ZANPTQOPCXCZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-9(2)10-11(12(3,4)5)14-8-6-7-13-10/h9,13H,6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine?
2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine has a molecular weight of 197.32 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-propan-2-yl-4,5,6,7-tetrahydro-1,4-oxazepine is sourced from PubChem (CID 171431843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).