(2S)-4-(1-adamantyl)-2-(1H-benzimidazol-2-yl)-3-oxidanylidene-butanenitrile

Systemtic Name: (2S)-4-(1-adamantyl)-2-(1H-benzimidazol-2-yl)-3-oxidanylidene-butanenitrile Openeye Name: (2S)-4-(1-adamantyl)-2-(1H-benzimidazol-2-yl)-3-oxo-butanenitrile CAS Name: (2S)-4-(1-adamantyl)-2-(1H-benzimidazol-2-yl)-3-oxobutanenitrile IUPAC Name: (2S)-4-(1-adamantyl)-2-(1H-benzimidazol-2-yl)-3-oxobutanenitrile Traditional Name: (2S)-4-(1-adamantyl)-2-(1H-benzimidazol-2-yl)-3-keto-butyronitrile Formula: C21H23N3O MolecularWeight: 333.42682

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CC(=O)C(C#N)C4=NC5=CC=CC=C5N4

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CC(=O)[C@@H](C#N)C4=NC5=CC=CC=C5N4

InChI

InChI=1S/C21H23N3O/c22-12-16(20-23-17-3-1-2-4-18(17)24-20)19(25)11-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-16H,5-11H2,(H,23,24)/t13?,14?,15?,16-,21?/m1/s1