A1IJ8
Summary
| Name: | NVL-655 |
| Synonyms: | (14R)-5-Chloro-7-ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin-11-amine 7H-8,12-Metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin- 11-amine, 5-chloro-7-ethyl-16-fluoro-2,14-dihydro- 2,14-dimethyl-, (14R)- |
| Formula: | C23 H22 Cl F N6 O |
| Formal charge: | 0 |
| Formula weight: | 452.912 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H22ClFN6O/c1-4-31-21-13-8-19(23(26)27-10-13)32-12(2)17-9-15(25)5-6-16(17)20-14(11-30(3)28-20)7-18(21)22(24)29-31/h5-6,8-12H,4,7H2,1-3H3,(H2,26,27)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | FWZSCAQEBTVTOM-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1nc(Cl)c2Cc3cn(C)nc3c4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12 |
| SMILES | CACTVS | 3.385 | CCn1nc(Cl)c2Cc3cn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4[C@H](Oc5cc2cnc5N)C)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4C(Oc5cc2cnc5N)C)F)C |
