N-(3-fluoro-2-methylphenyl)-N'-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]urea
Chemical Structure Depiction of
N-(3-fluoro-2-methylphenyl)-N'-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]urea
N-(3-fluoro-2-methylphenyl)-N'-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]urea
Compound characteristics
| Compound ID: | S740-1338 |
| Compound Name: | N-(3-fluoro-2-methylphenyl)-N'-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]urea |
| Molecular Weight: | 442.51 |
| Molecular Formula: | C19 H27 F N4 O5 S |
| Smiles: | Cc1c(cccc1F)NC(N[C@H]1C[C@H]2C(N(CCCOC)S(CCN2C1)(=O)=O)=O)=O |
| Stereo: | ABSOLUTE |
| logP: | 0.0243 |
| logD: | 0.022 |
| logSw: | -2.3368 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 90.07 |
| InChI Key: | QCIMCIANDLOKLV-RHSMWYFYSA-N |