4-[[2,6-bis(fluoranyl)phenyl]methyl]-7-bromanyl-2-butyl-3-oxidanylidene-5H-1,4-benzoxazepine-5-carboxylic acid

Systemtic Name: 4-[[2,6-bis(fluoranyl)phenyl]methyl]-7-bromanyl-2-butyl-3-oxidanylidene-5H-1,4-benzoxazepine-5-carboxylic acid Openeye Name: 7-bromo-2-butyl-4-[(2,6-difluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid CAS Name: 7-bromo-2-butyl-4-[(2,6-difluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid IUPAC Name: 7-bromo-2-butyl-4-[(2,6-difluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid Traditional Name: 7-bromo-2-butyl-4-(2,6-difluorobenzyl)-3-keto-5H-1,4-benzoxazepine-5-carboxylic acid Formula: C21H20BrF2NO4 MolecularWeight: 468.288606

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C(=O)N(C(C2=C(O1)C=CC(=C2)Br)C(=O)O)CC3=C(C=CC=C3F)F

Isomeric SMILES

CCCCC1C(=O)N(C(C2=C(O1)C=CC(=C2)Br)C(=O)O)CC3=C(C=CC=C3F)F

InChI

InChI=1S/C21H20BrF2NO4/c1-2-3-7-18-20(26)25(11-14-15(23)5-4-6-16(14)24)19(21(27)28)13-10-12(22)8-9-17(13)29-18/h4-6,8-10,18-19H,2-3,7,11H2,1H3,(H,27,28)