7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H12BrNO2 — CID 82233523

IUPAC7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)c(C)c2c1OCCC(=O)N2
InChIInChI=1S/C11H12BrNO2/c1-6-5-8(12)7(2)10-11(6)15-4-3-9(14)13-10/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyPIPOEGPIXWIFEN-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.79
Rot. Bonds

About 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82233523) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82233523
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)c(C)c2c1OCCC(=O)N2
InChIInChI=1S/C11H12BrNO2/c1-6-5-8(12)7(2)10-11(6)15-4-3-9(14)13-10/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyPIPOEGPIXWIFEN-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82233523) is 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(Br)c(C)c2c1OCCC(=O)N2.
What is the InChIKey of 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is PIPOEGPIXWIFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-6-5-8(12)7(2)10-11(6)15-4-3-9(14)13-10/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 270.13 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6,9-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).