QNE
Summary
| Name: | ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine |
| Formula: | C28 H35 F2 N5 O |
| Formal charge: | 0 |
| Formula weight: | 495.607 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H35F2N5O/c1-18-12-23-21(6-7-25-24(23)14-31-33-25)27(35(18)17-28(30)8-9-28)22-5-4-19(13-26(22)36-2)32-20-15-34(16-20)11-3-10-29/h4-7,13-14,18,20,27,32H,3,8-12,15-17H2,1-2H3,(H,31,33)/t18-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | YZMMWVWLDOCLCK-CLYVBNDRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(NC2CN(CCCF)C2)ccc1[C@H]3N(CC4(F)CC4)[C@H](C)Cc5c3ccc6n[nH]cc56 |
| SMILES | CACTVS | 3.385 | COc1cc(NC2CN(CCCF)C2)ccc1[CH]3N(CC4(F)CC4)[CH](C)Cc5c3ccc6n[nH]cc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1Cc2c(ccc3c2c[nH]n3)[C@H](N1CC4(CC4)F)c5ccc(cc5OC)NC6CN(C6)CCCF |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1Cc2c(ccc3c2c[nH]n3)C(N1CC4(CC4)F)c5ccc(cc5OC)NC6CN(C6)CCCF |
