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

C14H23NO3 — CID 23592126

IUPAC6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione
SMILESCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H23NO3/c1-13(2,3)10-11(14(4,5)6)18-8-9(16)15(7)12(10)17/h8H2,1-7H3
InChIKeyCCRGUWQHZVOVSY-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.35
Rot. Bonds

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

6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione (PubChem CID 23592126) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione.

Molecular Properties

Compound Name6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione
PubChem CID23592126
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione
SMILESCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H23NO3/c1-13(2,3)10-11(14(4,5)6)18-8-9(16)15(7)12(10)17/h8H2,1-7H3
InChIKeyCCRGUWQHZVOVSY-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione?
The IUPAC name of 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione (CID 23592126) is 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione.
What is the SMILES notation for 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione?
The canonical SMILES for 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione is CN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione?
The InChIKey is CCRGUWQHZVOVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-13(2,3)10-11(14(4,5)6)18-8-9(16)15(7)12(10)17/h8H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione?
6,7-ditert-butyl-4-methyl-1,4-oxazepine-3,5-dione has a molecular weight of 253.34 g/mol, XLogP of 2.35, 0 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-methyl-1,4-oxazepine-3,5-dione is sourced from PubChem (CID 23592126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).