7-chloranyl-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate

Systemtic Name: 7-chloranyl-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate Openeye Name: 7-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate CAS Name: 7-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidin-1-iumyl]methyl]-4-quinazolinolate IUPAC Name: 7-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate Traditional Name: 7-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate Formula: C22H22ClN3O3 MolecularWeight: 411.88138

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Descriptors Computed from Structure

Canonical SMILES:

C1CC([NH+](C1)CC2=NC3=C(C=CC(=C3)Cl)C(=N2)[O-])C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

C1C[C@H]([NH+](C1)CC2=NC3=C(C=CC(=C3)Cl)C(=N2)[O-])C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C22H22ClN3O3/c23-15-5-6-16-17(12-15)24-21(25-22(16)27)13-26-8-1-3-18(26)14-4-7-19-20(11-14)29-10-2-9-28-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,24,25,27)/t18-/m0/s1