methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-4-oxidanylidene-1H-quinazoline-7-carboxylate

Systemtic Name: methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-4-oxidanylidene-1H-quinazoline-7-carboxylate Openeye Name: methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-4-oxo-1H-quinazoline-7-carboxylate CAS Name: 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidin-1-iumyl]methyl]-4-oxo-1H-quinazoline-7-carboxylic acid methyl ester IUPAC Name: methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-4-oxo-1H-quinazoline-7-carboxylate Traditional Name: 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-4-keto-1H-quinazoline-7-carboxylic acid methyl ester Formula: C24H26N3O5+ MolecularWeight: 436.48034

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=O)N=C(N2)C[NH+]3CCCC3C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=O)N=C(N2)C[NH+]3CCC[C@H]3C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C24H25N3O5/c1-30-24(29)16-5-7-17-18(12-16)25-22(26-23(17)28)14-27-9-2-4-19(27)15-6-8-20-21(13-15)32-11-3-10-31-20/h5-8,12-13,19H,2-4,9-11,14H2,1H3,(H,25,26,28)/p+1/t19-/m0/s1