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

C13H16BrNO2 — CID 82234058

IUPAC9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1Br)OCC(C)C(=O)N2C
InChIInChI=1S/C13H16BrNO2/c1-7-5-8(2)11-12(10(7)14)17-6-9(3)13(16)15(11)4/h5,9H,6H2,1-4H3
InChIKeyMOIXYLSOGIGCDK-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.06
Rot. Bonds

About 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one

9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82234058) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82234058
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1Br)OCC(C)C(=O)N2C
InChIInChI=1S/C13H16BrNO2/c1-7-5-8(2)11-12(10(7)14)17-6-9(3)13(16)15(11)4/h5,9H,6H2,1-4H3
InChIKeyMOIXYLSOGIGCDK-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82234058) is 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1cc(C)c2c(c1Br)OCC(C)C(=O)N2C.
What is the InChIKey of 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is MOIXYLSOGIGCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-7-5-8(2)11-12(10(7)14)17-6-9(3)13(16)15(11)4/h5,9H,6H2,1-4H3.
What are the key properties of 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 298.18 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82234058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).