2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one

C13H17NO2 — CID 104523498

IUPAC2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1)OC(C)(C)CC(=O)N2
InChIInChI=1S/C13H17NO2/c1-8-5-9(2)12-10(6-8)16-13(3,4)7-11(15)14-12/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyYGIIVSKQXSFCQH-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.80
Rot. Bonds

About 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one

2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 104523498) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID104523498
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1)OC(C)(C)CC(=O)N2
InChIInChI=1S/C13H17NO2/c1-8-5-9(2)12-10(6-8)16-13(3,4)7-11(15)14-12/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyYGIIVSKQXSFCQH-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one (CID 104523498) is 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one is Cc1cc(C)c2c(c1)OC(C)(C)CC(=O)N2.
What is the InChIKey of 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is YGIIVSKQXSFCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-5-9(2)12-10(6-8)16-13(3,4)7-11(15)14-12/h5-6H,7H2,1-4H3,(H,14,15).
What are the key properties of 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 219.28 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 104523498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).