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

Systemtic Name: ethyl 4-[[4-(furan-3-ylcarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-(furan-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-[3-furanyl(oxo)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-(furan-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-(3-furoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H28N3O5+ MolecularWeight: 414.47482

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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=COC=C4

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O5/c1-2-29-22(27)24-8-6-23(7-9-24)14-17-3-4-20-19(13-17)15-25(10-12-30-20)21(26)18-5-11-28-16-18/h3-5,11,13,16H,2,6-10,12,14-15H2,1H3/p+1