A1I89
Summary
| Name: | (4~{R})-4-[[(1~{S},5~{R})-3-[7-(8-ethynyl-7-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]carbonyl]-3,3-dimethyl-oxetan-2-one |
| Formula: | C39 H37 F3 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 726.743 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-4-[[(1~{S},5~{R})-3-[7-(8-ethynyl-7-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]carbonyl]-3,3-dimethyl-oxetan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C39H37F3N6O5/c1-4-25-28(41)9-6-20-12-24(49)13-26(29(20)25)31-30(42)32-27(15-43-31)34(45-37(44-32)52-19-39-10-5-11-47(39)16-21(40)14-39)46-17-22-7-8-23(18-46)48(22)35(50)33-38(2,3)36(51)53-33/h1,6,9,12-13,15,21-23,33,49H,5,7-8,10-11,14,16-19H2,2-3H3/t21-,22-,23+,33+,39+/m1/s1 |
| InChIKey | InChI | 1.06 | CRALQCNGTOLNEF-YWJVQCMDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@@H](OC1=O)C(=O)N2[C@H]3CC[C@@H]2CN(C3)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH](OC1=O)C(=O)N2[CH]3CC[CH]2CN(C3)c4nc(OC[C]56CCCN5C[CH](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H](OC1=O)C(=O)N2[C@@H]3CC[C@H]2CN(C3)c4c5cnc(c(c5nc(n4)OC[C@@]67CCCN6C[C@@H](C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(OC1=O)C(=O)N2C3CCC2CN(C3)c4c5cnc(c(c5nc(n4)OCC67CCCN6CC(C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O)C |
