6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one

C14H25NO2 — CID 23592127

IUPAC6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one
SMILESCN1CCOC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-11(14(4,5)6)17-9-8-15(7)12(10)16/h8-9H2,1-7H3
InChIKeyBBUAPFUBIILEPH-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.82
Rot. Bonds

About 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one

6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one (PubChem CID 23592127) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one.

Molecular Properties

Compound Name6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one
PubChem CID23592127
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one
SMILESCN1CCOC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-11(14(4,5)6)17-9-8-15(7)12(10)16/h8-9H2,1-7H3
InChIKeyBBUAPFUBIILEPH-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

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one?
The IUPAC name of 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one (CID 23592127) is 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one.
What is the SMILES notation for 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one?
The canonical SMILES for 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one is CN1CCOC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one?
The InChIKey is BBUAPFUBIILEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2,3)10-11(14(4,5)6)17-9-8-15(7)12(10)16/h8-9H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one?
6,7-ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-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-2,3-dihydro-1,4-oxazepin-5-one is sourced from PubChem (CID 23592127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).