methyl 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-4-oxidanylidene-1H-quinazoline-7-carboxylate

Systemtic Name: methyl 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-4-oxidanylidene-1H-quinazoline-7-carboxylate Openeye Name: methyl 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-4-oxo-1H-quinazoline-7-carboxylate CAS Name: 2-[[(2S)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]methyl]-4-oxo-1H-quinazoline-7-carboxylic acid methyl ester IUPAC Name: methyl 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-4-oxo-1H-quinazoline-7-carboxylate Traditional Name: 4-keto-2-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1H-quinazoline-7-carboxylic acid methyl ester Formula: C24H28N3O4+ MolecularWeight: 422.49682

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCC[NH+]2CC3=NC(=O)C4=C(N3)C=C(C=C4)C(=O)OC

Isomeric SMILES

COC1=CC=C(C=C1)[C@@H]2CCCCC[NH+]2CC3=NC(=O)C4=C(N3)C=C(C=C4)C(=O)OC

InChI

InChI=1S/C24H27N3O4/c1-30-18-10-7-16(8-11-18)21-6-4-3-5-13-27(21)15-22-25-20-14-17(24(29)31-2)9-12-19(20)23(28)26-22/h7-12,14,21H,3-6,13,15H2,1-2H3,(H,25,26,28)/p+1/t21-/m0/s1