2-[(3S)-5-(1-adamantyl)-1-ethyl-2-oxidanylidene-3H-1,4-benzodiazepin-3-yl]ethanoic acid

Systemtic Name: 2-[(3S)-5-(1-adamantyl)-1-ethyl-2-oxidanylidene-3H-1,4-benzodiazepin-3-yl]ethanoic acid Openeye Name: 2-[(3S)-5-(1-adamantyl)-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]acetic acid CAS Name: 2-[(3S)-5-(1-adamantyl)-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]acetic acid IUPAC Name: 2-[(3S)-5-(1-adamantyl)-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]acetic acid Traditional Name: 2-[(3S)-5-(1-adamantyl)-1-ethyl-2-keto-3H-1,4-benzodiazepin-3-yl]acetic acid Formula: C23H28N2O3 MolecularWeight: 380.48002

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=CC=CC=C2C(=NC(C1=O)CC(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCN1C2=CC=CC=C2C(=N[C@H](C1=O)CC(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H28N2O3/c1-2-25-19-6-4-3-5-17(19)21(24-18(22(25)28)10-20(26)27)23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,14-16,18H,2,7-13H2,1H3,(H,26,27)/t14?,15?,16?,18-,23?/m0/s1