4-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-phenyl-cyclohexane-1-carbonitrile; ethanedioic acid

Systemtic Name: 4-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-phenyl-cyclohexane-1-carbonitrile; ethanedioic acid Openeye Name: 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-phenyl-cyclohexanecarbonitrile; oxalic acid CAS Name: 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-phenyl-1-cyclohexanecarbonitrile; oxalic acid IUPAC Name: 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-phenylcyclohexane-1-carbonitrile; oxalic acid Traditional Name: 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-phenyl-cyclohexanecarbonitrile; oxalic acid Formula: C25H27ClN2O6 MolecularWeight: 486.94468

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)CNC3CCC(CC3)(C#N)C4=CC=CC=C4)Cl)OC1.C(=O)(C(=O)O)O

Isomeric SMILES

C1COC2=C(C(=CC(=C2)CNC3CCC(CC3)(C#N)C4=CC=CC=C4)Cl)OC1.C(=O)(C(=O)O)O

InChI

InChI=1S/C23H25ClN2O2.C2H2O4/c24-20-13-17(14-21-22(20)28-12-4-11-27-21)15-26-19-7-9-23(16-25,10-8-19)18-5-2-1-3-6-18;3-1(4)2(5)6/h1-3,5-6,13-14,19,26H,4,7-12,15H2;(H,3,4)(H,5,6)