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

Systemtic Name: 4-[[2,6-bis(fluoranyl)phenyl]methyl]-7-bromanyl-3-oxidanylidene-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid Openeye Name: 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-isopropyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid CAS Name: 7-bromo-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid IUPAC Name: 7-bromo-4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid Traditional Name: 7-bromo-4-(2,6-difluorobenzyl)-2-isopropyl-3-keto-5H-1,4-benzoxazepine-5-carboxylic acid Formula: C20H18BrF2NO4 MolecularWeight: 454.262026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)N(C(C2=C(O1)C=CC(=C2)Br)C(=O)O)CC3=C(C=CC=C3F)F

Isomeric SMILES

CC(C)C1C(=O)N(C(C2=C(O1)C=CC(=C2)Br)C(=O)O)CC3=C(C=CC=C3F)F

InChI

InChI=1S/C20H18BrF2NO4/c1-10(2)18-19(25)24(9-13-14(22)4-3-5-15(13)23)17(20(26)27)12-8-11(21)6-7-16(12)28-18/h3-8,10,17-18H,9H2,1-2H3,(H,26,27)