8-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-5-nitro-quinoline

Systemtic Name: 8-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-5-nitro-quinoline Openeye Name: 8-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-5-nitro-quinoline CAS Name: 8-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidinyl]-5-nitroquinoline IUPAC Name: 8-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-5-nitroquinoline Traditional Name: 8-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidino]-5-nitro-quinoline Formula: C22H21N3O4 MolecularWeight: 391.41984

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3)C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

C1C[C@H](N(C1)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3)C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C22H21N3O4/c26-25(27)18-7-8-19(22-16(18)4-1-10-23-22)24-11-2-5-17(24)15-6-9-20-21(14-15)29-13-3-12-28-20/h1,4,6-10,14,17H,2-3,5,11-13H2/t17-/m0/s1