2-phenyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]carbonyl]phthalazin-1-one

Systemtic Name: 2-phenyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]carbonyl]phthalazin-1-one Openeye Name: 2-phenyl-4-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane-1-carbonyl]phthalazin-1-one CAS Name: 4-[oxo-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-2-phenyl-1-phthalazinone IUPAC Name: 2-phenyl-4-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carbonyl]phthalazin-1-one Traditional Name: 2-phenyl-4-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane-1-carbonyl]phthalazin-1-one Formula: C26H22F3N5O2 MolecularWeight: 493.48039

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C5=NC=C(C=C5)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C5=NC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C26H22F3N5O2/c27-26(28,29)18-11-12-22(30-17-18)32-13-6-14-33(16-15-32)25(36)23-20-9-4-5-10-21(20)24(35)34(31-23)19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16H2