6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione

C16H27NO3 — CID 23552417

IUPAC6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione
SMILESCCCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO3/c1-8-9-17-11(18)10-20-13(16(5,6)7)12(14(17)19)15(2,3)4/h8-10H2,1-7H3
InChIKeyFVSUWRAZZMZBQK-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.13
Rot. Bonds2

About 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione

6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione (PubChem CID 23552417) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione.

Molecular Properties

Compound Name6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione
PubChem CID23552417
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione
SMILESCCCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO3/c1-8-9-17-11(18)10-20-13(16(5,6)7)12(14(17)19)15(2,3)4/h8-10H2,1-7H3
InChIKeyFVSUWRAZZMZBQK-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione 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-propyl-1,4-oxazepine-3,5-dione?
The IUPAC name of 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione (CID 23552417) is 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione.
What is the SMILES notation for 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione?
The canonical SMILES for 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione is CCCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione?
The InChIKey is FVSUWRAZZMZBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-8-9-17-11(18)10-20-13(16(5,6)7)12(14(17)19)15(2,3)4/h8-10H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione?
6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione has a molecular weight of 281.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-propyl-1,4-oxazepine-3,5-dione is sourced from PubChem (CID 23552417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).