A1C3O
Summary
| Name: | methyl {(3R)-1-[(7P)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl}carbamate |
| Formula: | C33 H34 F4 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 654.654 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl {(3R)-1-[(7P)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl}carbamate |
| OpenEye OEToolkits | 3.1.0.0 | methyl ~{N}-[(3~{R})-1-[7-[7,8-bis(fluoranyl)-3-oxidanyl-naphthalen-1-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CCCC(C)(NC(=O)OC)C1)c1cc(O)cc2ccc(F)c(F)c21 |
| InChI | InChI | 1.06 | InChI=1S/C33H34F4N6O4/c1-32(41-31(45)46-2)7-3-9-42(16-32)29-22-14-38-27(21-12-20(44)11-18-5-6-23(35)25(36)24(18)21)26(37)28(22)39-30(40-29)47-17-33-8-4-10-43(33)15-19(34)13-33/h5-6,11-12,14,19,44H,3-4,7-10,13,15-17H2,1-2H3,(H,41,45)/t19-,32-,33+/m1/s1 |
| InChIKey | InChI | 1.06 | KMMAOXZKANJECO-GJPZHLLCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@]1(C)CCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(F)c67 |
| SMILES | CACTVS | 3.385 | COC(=O)N[C]1(C)CCCN(C1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(F)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@]1(CCCN(C1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc(cc7c6c(c(cc7)F)F)O)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CCCN(C1)c2c3cnc(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cc(cc7c6c(c(cc7)F)F)O)NC(=O)OC |
