ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]piperidine-1-carboxylate Openeye Name: ethyl 4-[9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]piperidine-1-carboxylate CAS Name: 4-[9-methoxy-7-(5-methyl-2-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]piperidine-1-carboxylate Traditional Name: 4-[9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]piperidine-1-carboxylic acid ethyl ester Formula: C23H31N2O4S+ MolecularWeight: 431.56824

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=C(S4)C

Isomeric SMILES

CCOC(=O)N1CCC(CC1)[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=C(S4)C

InChI

InChI=1S/C23H30N2O4S/c1-4-28-23(26)24-9-7-19(8-10-24)25-11-12-29-22-18(15-25)13-17(14-20(22)27-3)21-6-5-16(2)30-21/h5-6,13-14,19H,4,7-12,15H2,1-3H3/p+1