9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

C16H23NO2 — CID 104523506

IUPAC9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc(C(C)(C)C)c2c1NC(=O)CC(C)(C)O2
InChIInChI=1S/C16H23NO2/c1-10-7-8-11(15(2,3)4)14-13(10)17-12(18)9-16(5,6)19-14/h7-8H,9H2,1-6H3,(H,17,18)
InChIKeyOJEVTAIKUHHTAB-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.79
Rot. Bonds

About 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 104523506) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID104523506
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc(C(C)(C)C)c2c1NC(=O)CC(C)(C)O2
InChIInChI=1S/C16H23NO2/c1-10-7-8-11(15(2,3)4)14-13(10)17-12(18)9-16(5,6)19-14/h7-8H,9H2,1-6H3,(H,17,18)
InChIKeyOJEVTAIKUHHTAB-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one
CID 158771109
2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523498
8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 58505137
6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one
CID 64697677
ethane;2,2,4,7-tetramethyl-3H-1-benzofuran
CID 177194510
8-fluoro-2,2,7-trimethyl-3H-chromen-4-one
CID 103920514
8-tert-butyl-5-methyl-2,3-dihydrochromen-4-one
CID 43154972
9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231186
7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
CID 19781071
11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one
CID 104523576
6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523615

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (CID 104523506) is 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is Cc1ccc(C(C)(C)C)c2c1NC(=O)CC(C)(C)O2.
What is the InChIKey of 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is OJEVTAIKUHHTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-7-8-11(15(2,3)4)14-13(10)17-12(18)9-16(5,6)19-14/h7-8H,9H2,1-6H3,(H,17,18).
What are the key properties of 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 261.37 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 104523506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).