1-[2-[5-(1,3-benzodioxol-4-yl)-7-chloranyl-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: 1-[2-[5-(1,3-benzodioxol-4-yl)-7-chloranyl-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]pyrrolidine-2-carboxylic acid Openeye Name: 1-[2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid CAS Name: 1-[2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid Traditional Name: 1-[2-[5-(1,3-benzodioxol-4-yl)-7-chloro-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]proline Formula: C28H31ClN2O7 MolecularWeight: 543.00794

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC3C(=O)O)C4=C5C(=CC=C4)OCO5

Isomeric SMILES

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC3C(=O)O)C4=C5C(=CC=C4)OCO5

InChI

InChI=1S/C28H31ClN2O7/c1-28(2,3)14-31-19-10-9-16(29)12-18(19)24(17-6-4-8-21-25(17)37-15-36-21)38-22(26(31)33)13-23(32)30-11-5-7-20(30)27(34)35/h4,6,8-10,12,20,22,24H,5,7,11,13-15H2,1-3H3,(H,34,35)