N-(3-ethynylphenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

Systemtic Name: N-(3-ethynylphenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine Openeye Name: N-(3-ethynylphenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine CAS Name: N-(3-ethynylphenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine IUPAC Name: N-(3-ethynylphenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine Traditional Name: (8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-yl)-(3-ethynylphenyl)amine Formula: C21H18N4O3 MolecularWeight: 374.39262

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)CNC3=C(N=CN=C3O2)NC4=CC=CC(=C4)C#C)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)CNC3=C(N=CN=C3O2)NC4=CC=CC(=C4)C#C)OC

InChI

InChI=1S/C21H18N4O3/c1-4-13-6-5-7-15(8-13)25-20-19-21(24-12-23-20)28-16-10-18(27-3)17(26-2)9-14(16)11-22-19/h1,5-10,12,22H,11H2,2-3H3,(H,23,24,25)