3,3-dimethyl-1-{4-[3-(2-nitrophenyl)[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl}butan-1-one
Chemical Structure Depiction of
3,3-dimethyl-1-{4-[3-(2-nitrophenyl)[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl}butan-1-one
3,3-dimethyl-1-{4-[3-(2-nitrophenyl)[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl}butan-1-one
Compound characteristics
| Compound ID: | V023-9512 |
| Compound Name: | 3,3-dimethyl-1-{4-[3-(2-nitrophenyl)[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl}butan-1-one |
| Molecular Weight: | 487.56 |
| Molecular Formula: | C26 H29 N7 O3 |
| Salt: | not_available |
| Smiles: | CC(C)(C)CC(N1CCCN(CC1)c1nc2ccccc2c2nnc(c3ccccc3[N+]([O-])=O)n12)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4301 |
| logD: | 4.4241 |
| logSw: | -4.4899 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 82.605 |
| InChI Key: | GEBHJGOPZIFPSR-UHFFFAOYSA-N |