6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one

C14H25NO2 — CID 23402614

IUPAC6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-8-15(7)11(16)9-17-12(10)14(4,5)6/h8-9H2,1-7H3
InChIKeyKJPABJSCNDSJOV-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.82
Rot. Bonds

About 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one

6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one (PubChem CID 23402614) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one.

Molecular Properties

Compound Name6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one
PubChem CID23402614
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-8-15(7)11(16)9-17-12(10)14(4,5)6/h8-9H2,1-7H3
InChIKeyKJPABJSCNDSJOV-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one 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 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one?
The IUPAC name of 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one (CID 23402614) is 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one.
What is the SMILES notation for 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one?
The canonical SMILES for 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one is CN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O.
What is the InChIKey of 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one?
The InChIKey is KJPABJSCNDSJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2,3)10-8-15(7)11(16)9-17-12(10)14(4,5)6/h8-9H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one?
6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one has a molecular weight of 239.36 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-methyl-5H-1,4-oxazepin-3-one is sourced from PubChem (CID 23402614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).