7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C12H14BrNO2 — CID 82233789

IUPAC7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)cc2c1OC(C)CC(=O)N2C
InChIInChI=1S/C12H14BrNO2/c1-7-4-9(13)6-10-12(7)16-8(2)5-11(15)14(10)3/h4,6,8H,5H2,1-3H3
InChIKeyJDJCMIALSWFQIR-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.89
Rot. Bonds

About 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82233789) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82233789
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)cc2c1OC(C)CC(=O)N2C
InChIInChI=1S/C12H14BrNO2/c1-7-4-9(13)6-10-12(7)16-8(2)5-11(15)14(10)3/h4,6,8H,5H2,1-3H3
InChIKeyJDJCMIALSWFQIR-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-2,5,9-trimethyl-2,3-dihydro-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-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82233789) is 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1cc(Br)cc2c1OC(C)CC(=O)N2C.
What is the InChIKey of 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JDJCMIALSWFQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-4-9(13)6-10-12(7)16-8(2)5-11(15)14(10)3/h4,6,8H,5H2,1-3H3.
What are the key properties of 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 284.15 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).