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

C17H31NO2 — CID 20872152

IUPAC4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one
SMILESCCCCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O
InChIInChI=1S/C17H31NO2/c1-8-9-10-18-11-13(16(2,3)4)15(17(5,6)7)20-12-14(18)19/h8-12H2,1-7H3
InChIKeyXBKQJVBDHLHPJD-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.99
Rot. Bonds3

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

4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one (PubChem CID 20872152) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one.

Molecular Properties

Compound Name4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one
PubChem CID20872152
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one
SMILESCCCCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O
InChIInChI=1S/C17H31NO2/c1-8-9-10-18-11-13(16(2,3)4)15(17(5,6)7)20-12-14(18)19/h8-12H2,1-7H3
InChIKeyXBKQJVBDHLHPJD-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one?
The IUPAC name of 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one (CID 20872152) is 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one.
What is the SMILES notation for 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one?
The canonical SMILES for 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one is CCCCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O.
What is the InChIKey of 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one?
The InChIKey is XBKQJVBDHLHPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-8-9-10-18-11-13(16(2,3)4)15(17(5,6)7)20-12-14(18)19/h8-12H2,1-7H3.
What are the key properties of 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one?
4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one has a molecular weight of 281.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6,7-ditert-butyl-5H-1,4-oxazepin-3-one is sourced from PubChem (CID 20872152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).