A series of novel 2,3‐dihydroquinazolin‐4(1H)‐ones 7 a‐g were designed, synthesized and were characterized by IR, 1H & 13C NMR, MS, and elemental analysis. The optical and electrochemical properties have been studied using UV‐Vis absorption, fluorescence spectroscopy, life time and cyclic voltammetry (CV) measurements. Quantum yield and effect of solvents for the compounds 7 a‐g were investigated. Density Functional Theory (DFT) computations have been carried out for all the synthesized compounds and the computed values found to be approximately in close agreement with the experimental results. Further, the compounds 7 a, 7 d, 7 f and 7 g were evaluated for their anticancer activity at National Cancer Institute, NIH, Bethesda, USA and have shown moderate to good anticancer activities.