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

Systemtic Name: methyl 4-[5-cyclohexyl-2-oxidanylidene-3-(phenylmethyl)-1,3,4-benzotriazepin-1-yl]benzoate Openeye Name: methyl 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoate CAS Name: 4-[5-cyclohexyl-2-oxo-3-(phenylmethyl)-1,3,4-benzotriazepin-1-yl]benzoic acid methyl ester IUPAC Name: methyl 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoate Traditional Name: 4-(3-benzyl-5-cyclohexyl-2-keto-1,3,4-benzotriazepin-1-yl)benzoic acid methyl ester Formula: C29H29N3O3 MolecularWeight: 467.55886

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=NN(C2=O)CC4=CC=CC=C4)C5CCCCC5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=NN(C2=O)CC4=CC=CC=C4)C5CCCCC5

InChI

InChI=1S/C29H29N3O3/c1-35-28(33)23-16-18-24(19-17-23)32-26-15-9-8-14-25(26)27(22-12-6-3-7-13-22)30-31(29(32)34)20-21-10-4-2-5-11-21/h2,4-5,8-11,14-19,22H,3,6-7,12-13,20H2,1H3