4-[5-cyclohexyl-2-oxidanylidene-3-(phenylmethyl)-1,3,4-benzotriazepin-1-yl]benzoic acid

Systemtic Name: 4-[5-cyclohexyl-2-oxidanylidene-3-(phenylmethyl)-1,3,4-benzotriazepin-1-yl]benzoic acid Openeye Name: 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid CAS Name: 4-[5-cyclohexyl-2-oxo-3-(phenylmethyl)-1,3,4-benzotriazepin-1-yl]benzoic acid IUPAC Name: 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid Traditional Name: 4-(3-benzyl-5-cyclohexyl-2-keto-1,3,4-benzotriazepin-1-yl)benzoic acid Formula: C28H27N3O3 MolecularWeight: 453.53228

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=NN(C(=O)N(C3=CC=CC=C32)C4=CC=C(C=C4)C(=O)O)CC5=CC=CC=C5

Isomeric SMILES

C1CCC(CC1)C2=NN(C(=O)N(C3=CC=CC=C32)C4=CC=C(C=C4)C(=O)O)CC5=CC=CC=C5

InChI

InChI=1S/C28H27N3O3/c32-27(33)22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(28(31)34)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H,32,33)