8-nitro-5-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]isoquinoline

Systemtic Name: 8-nitro-5-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]isoquinoline Openeye Name: 8-nitro-5-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]isoquinoline CAS Name: 8-nitro-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]isoquinoline IUPAC Name: 8-nitro-5-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]isoquinoline Traditional Name: 8-nitro-5-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]isoquinoline Formula: C20H18F3N5O2 MolecularWeight: 417.38443

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C2=NC=C(C=C2)C(F)(F)F)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C2=NC=C(C=C2)C(F)(F)F)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H18F3N5O2/c21-20(22,23)14-2-5-19(25-12-14)27-9-1-8-26(10-11-27)17-3-4-18(28(29)30)16-13-24-7-6-15(16)17/h2-7,12-13H,1,8-11H2