2FZ
Summary
| Name: | (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate |
| Formula: | C25 H29 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 484.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate |
| OpenEye OEToolkits | 1.9.2 | [(3R,4S)-4-[(4-fluorophenyl)carbonylamino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)C(=O)NC4c5cc(N2CCN(CC2)C3COC3)ccc5OCC4OC(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | NDEBZCZEAVMSQF-GOTSBHOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5 |
| SMILES | CACTVS | 3.385 | CNC(=O)O[CH]1COc2ccc(cc2[CH]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CNC(=O)OC1COc2ccc(cc2C1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5 |
