ethyl 4-[[4-(2,5-dimethylfuran-3-yl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[4-(2,5-dimethylfuran-3-yl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-[(2,5-dimethyl-3-furanyl)-oxomethyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-(2,5-dimethyl-3-furoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C24H32N3O5+ MolecularWeight: 442.52798

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=C(OC(=C4)C)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=C(OC(=C4)C)C

InChI

InChI=1S/C24H31N3O5/c1-4-30-24(29)26-9-7-25(8-10-26)15-19-5-6-22-20(14-19)16-27(11-12-31-22)23(28)21-13-17(2)32-18(21)3/h5-6,13-14H,4,7-12,15-16H2,1-3H3/p+1