2-[7-bromanyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: 2-[7-bromanyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl]-4-oxidanylidene-butanoic acid Openeye Name: 2-(3-benzyl-7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-4-oxo-butanoic acid CAS Name: 2-[7-bromo-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl]-4-oxobutanoic acid IUPAC Name: 2-(3-benzyl-7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-4-oxobutanoic acid Traditional Name: 2-(3-benzyl-7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-4-keto-butyric acid Formula: C20H21BrN2O3 MolecularWeight: 417.29634

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=C(N1)C=CC(=C2)Br)C(CC=O)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

C1C(N(CC2=C(N1)C=CC(=C2)Br)C(CC=O)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C20H21BrN2O3/c21-16-6-7-18-15(11-16)13-23(19(8-9-24)20(25)26)17(12-22-18)10-14-4-2-1-3-5-14/h1-7,9,11,17,19,22H,8,10,12-13H2,(H,25,26)