N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide
Compound characteristics
| Compound ID: | K284-5667 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide |
| Molecular Weight: | 592.6 |
| Molecular Formula: | C29 H25 F N4 O7 S |
| Smiles: | C(CC(NCc1ccc2c(c1)OCO2)=O)CN1C(=Nc2cc3c(cc2C1=O)OCO3)SCC(Nc1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 3.5646 |
| logD: | 3.5646 |
| logSw: | -3.8655 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 107.601 |
| InChI Key: | SQALRDHKXHHYRE-UHFFFAOYSA-N |