(1S,5R,6S)-2-azanyl-6-(3-bromanyl-4-fluoranyl-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

Systemtic Name: (1S,5R,6S)-2-azanyl-6-(3-bromanyl-4-fluoranyl-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile Openeye Name: (1S,5R,6S)-2-amino-6-(3-bromo-4-fluoro-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile CAS Name: (1S,5R,6S)-2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile IUPAC Name: (1S,5R,6S)-2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile Traditional Name: (1S,5R,6S)-2-amino-6-(3-bromo-4-fluoro-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile Formula: C17H17BrFN4O2+ MolecularWeight: 408.244883

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1(C2(C(C2(C(=[NH+]1)N)C#N)C3=CC(=C(C=C3)F)Br)C#N)OCC

Isomeric SMILES

CCOC1([C@@]2([C@H]([C@@]2(C(=[NH+]1)N)C#N)C3=CC(=C(C=C3)F)Br)C#N)OCC

InChI

InChI=1S/C17H16BrFN4O2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)10-5-6-12(19)11(18)7-10/h5-7,13H,3-4H2,1-2H3,(H2,22,23)/p+1/t13-,15+,16+/m0/s1