2-[7-bromanyl-1-(2,2-dimethylpropyl)-2-oxidanylidene-5-pyridin-2-yl-5H-4,1-benzoxazepin-3-yl]ethanoate

Systemtic Name: 2-[7-bromanyl-1-(2,2-dimethylpropyl)-2-oxidanylidene-5-pyridin-2-yl-5H-4,1-benzoxazepin-3-yl]ethanoate Openeye Name: 2-[7-bromo-1-(2,2-dimethylpropyl)-2-oxo-5-(2-pyridyl)-5H-4,1-benzoxazepin-3-yl]acetate CAS Name: 2-[7-bromo-1-(2,2-dimethylpropyl)-2-oxo-5-(2-pyridinyl)-5H-4,1-benzoxazepin-3-yl]acetate IUPAC Name: 2-[7-bromo-1-(2,2-dimethylpropyl)-2-oxo-5-pyridin-2-yl-5H-4,1-benzoxazepin-3-yl]acetate Traditional Name: 2-[7-bromo-2-keto-1-neopentyl-5-(2-pyridyl)-5H-4,1-benzoxazepin-3-yl]acetate Formula: C21H22BrN2O4- MolecularWeight: 446.31438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C2=C(C=C(C=C2)Br)C(OC(C1=O)CC(=O)[O-])C3=CC=CC=N3

Isomeric SMILES

CC(C)(C)CN1C2=C(C=C(C=C2)Br)C(OC(C1=O)CC(=O)[O-])C3=CC=CC=N3

InChI

InChI=1S/C21H23BrN2O4/c1-21(2,3)12-24-16-8-7-13(22)10-14(16)19(15-6-4-5-9-23-15)28-17(20(24)27)11-18(25)26/h4-10,17,19H,11-12H2,1-3H3,(H,25,26)/p-1