2-(1-adamantylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

Systemtic Name: 2-(1-adamantylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone Openeye Name: 2-(1-adamantylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone CAS Name: 2-(1-adamantylthio)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidinyl]ethanone IUPAC Name: 2-(1-adamantylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone Traditional Name: 2-(1-adamantylthio)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidino]ethanone Formula: C25H33NO3S MolecularWeight: 427.59942

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)CSC23CC4CC(C2)CC(C4)C3)C5=CC6=C(C=C5)OCCCO6

Isomeric SMILES

C1C[C@H](N(C1)C(=O)CSC23CC4CC(C2)CC(C4)C3)C5=CC6=C(C=C5)OCCCO6

InChI

InChI=1S/C25H33NO3S/c27-24(16-30-25-13-17-9-18(14-25)11-19(10-17)15-25)26-6-1-3-21(26)20-4-5-22-23(12-20)29-8-2-7-28-22/h4-5,12,17-19,21H,1-3,6-11,13-16H2/t17?,18?,19?,21-,25?/m0/s1