2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Chemical Structure Depiction of
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Compound characteristics
| Compound ID: | S039-5444 |
| Compound Name: | 2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one |
| Molecular Weight: | 416.52 |
| Molecular Formula: | C25 H28 N4 O2 |
| Smiles: | COc1ccc(CN2CCC3=C(CC2)N=C(NC3=O)N2CCc3ccccc3C2)cc1 |
| Stereo: | ACHIRAL |
| logP: | 3.3064 |
| logD: | 2.9651 |
| logSw: | -3.4031 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 49.005 |
| InChI Key: | XLHZIIXDECNQCA-UHFFFAOYSA-N |