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

C13H21NO3 — CID 58414410

IUPAC7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione
SMILESCC(C)C1=C(C(C)(C)C)OCC(=O)N(C)C1=O
InChIInChI=1S/C13H21NO3/c1-8(2)10-11(13(3,4)5)17-7-9(15)14(6)12(10)16/h8H,7H2,1-6H3
InChIKeyHRSJANKZXMQNQK-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.96
Rot. Bonds1

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

7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione (PubChem CID 58414410) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione
PubChem CID58414410
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione
SMILESCC(C)C1=C(C(C)(C)C)OCC(=O)N(C)C1=O
InChIInChI=1S/C13H21NO3/c1-8(2)10-11(13(3,4)5)17-7-9(15)14(6)12(10)16/h8H,7H2,1-6H3
InChIKeyHRSJANKZXMQNQK-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.96
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 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione?
The IUPAC name of 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione (CID 58414410) is 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione.
What is the SMILES notation for 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione?
The canonical SMILES for 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione is CC(C)C1=C(C(C)(C)C)OCC(=O)N(C)C1=O.
What is the InChIKey of 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione?
The InChIKey is HRSJANKZXMQNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)10-11(13(3,4)5)17-7-9(15)14(6)12(10)16/h8H,7H2,1-6H3.
What are the key properties of 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione?
7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione has a molecular weight of 239.31 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-6-propan-2-yl-1,4-oxazepine-3,5-dione is sourced from PubChem (CID 58414410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).