3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one

C13H17NO2 — CID 82230897

IUPAC3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(cc1C)OCC(C)(C)C(=O)N2
InChIInChI=1S/C13H17NO2/c1-8-5-10-11(6-9(8)2)16-7-13(3,4)12(15)14-10/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyAEPBQGKKJHPCSD-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.66
Rot. Bonds

About 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one

3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82230897) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID82230897
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(cc1C)OCC(C)(C)C(=O)N2
InChIInChI=1S/C13H17NO2/c1-8-5-10-11(6-9(8)2)16-7-13(3,4)12(15)14-10/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyAEPBQGKKJHPCSD-UHFFFAOYSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one (CID 82230897) is 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one is Cc1cc2c(cc1C)OCC(C)(C)C(=O)N2.
What is the InChIKey of 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is AEPBQGKKJHPCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-5-10-11(6-9(8)2)16-7-13(3,4)12(15)14-10/h5-6H,7H2,1-4H3,(H,14,15).
What are the key properties of 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 219.28 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).