2-(4-bromophenyl)-7-fluoranyl-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium

Systemtic Name: 2-(4-bromophenyl)-7-fluoranyl-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium Openeye Name: 2-(4-bromophenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium CAS Name: 2-(4-bromophenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium IUPAC Name: 2-(4-bromophenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium Traditional Name: 2-(4-bromophenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium Formula: C21H16BrFN3O+ MolecularWeight: 425.273643

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=C3C=C(C=CC3=[NH+]C(=NN2)C4=CC=C(C=C4)Br)F

Isomeric SMILES

COC1=CC=C(C=C1)C2=C3C=C(C=CC3=[NH+]C(=NN2)C4=CC=C(C=C4)Br)F

InChI

InChI=1S/C21H15BrFN3O/c1-27-17-9-4-13(5-10-17)20-18-12-16(23)8-11-19(18)24-21(26-25-20)14-2-6-15(22)7-3-14/h2-12,25H,1H3/p+1