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

C16H29NO2 — CID 23552422

IUPAC6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O
InChIInChI=1S/C16H29NO2/c1-8-9-17-10-12(15(2,3)4)14(16(5,6)7)19-11-13(17)18/h8-11H2,1-7H3
InChIKeyGHAWCGCGTMAVRK-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.60
Rot. Bonds2

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

6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one (PubChem CID 23552422) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one.

Molecular Properties

Compound Name6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one
PubChem CID23552422
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O
InChIInChI=1S/C16H29NO2/c1-8-9-17-10-12(15(2,3)4)14(16(5,6)7)19-11-13(17)18/h8-11H2,1-7H3
InChIKeyGHAWCGCGTMAVRK-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.60
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-propyl-5H-1,4-oxazepin-3-one?
The IUPAC name of 6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one (CID 23552422) is 6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one.
What is the SMILES notation for 6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one?
The canonical SMILES for 6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one is CCCN1CC(C(C)(C)C)=C(C(C)(C)C)OCC1=O.
What is the InChIKey of 6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one?
The InChIKey is GHAWCGCGTMAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-8-9-17-10-12(15(2,3)4)14(16(5,6)7)19-11-13(17)18/h8-11H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one?
6,7-ditert-butyl-4-propyl-5H-1,4-oxazepin-3-one has a molecular weight of 267.41 g/mol, XLogP of 3.60, 2 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-propyl-5H-1,4-oxazepin-3-one is sourced from PubChem (CID 23552422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).