N-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-4-pyridin-4-ylsulfanyl-isoquinolin-1-amine

Systemtic Name: N-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-4-pyridin-4-ylsulfanyl-isoquinolin-1-amine Openeye Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-pyridylsulfanyl)isoquinolin-1-amine CAS Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(pyridin-4-ylthio)-1-isoquinolinamine IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-4-ylsulfanylisoquinolin-1-amine Traditional Name: (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(4-pyridylthio)-1-isoquinolyl]amine Formula: C21H13F2N3O2S MolecularWeight: 409.408626

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN=C2NC3=CC4=C(C=C3)OC(O4)(F)F)SC5=CC=NC=C5

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN=C2NC3=CC4=C(C=C3)OC(O4)(F)F)SC5=CC=NC=C5

InChI

InChI=1S/C21H13F2N3O2S/c22-21(23)27-17-6-5-13(11-18(17)28-21)26-20-16-4-2-1-3-15(16)19(12-25-20)29-14-7-9-24-10-8-14/h1-12H,(H,25,26)