A1JU2
Summary
| Name: | 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{S},5~{S},6~{R})-6-methoxy-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-naphthalen-2-ol |
| Formula: | C37 H40 F3 N5 O3 |
| Formal charge: | 2 |
| Formula weight: | 659.74 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]-4-[(1~{S},5~{S},6~{R})-6-methoxy-1,5-dimethyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-naphthalen-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H38F3N5O3/c1-5-21-8-6-9-22-12-24(46)13-25(29(21)22)30-27(39)14-26-32(31(30)40)41-34(48-20-37-10-7-11-45(37)17-23(38)15-37)42-33(26)44-18-35(2)16-28(47-4)36(3,19-44)43-35/h1,6,8-9,12-14,23,28,43,46H,7,10-11,15-20H2,2-4H3/p+2/t23-,28-,35+,36+,37+/m1/s1 |
| InChIKey | InChI | 1.06 | DGFLJLNHQOUZEE-HDPXPRJHSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1C[C@@]2(C)CN(C[C@]1(C)[NH2+]2)c3nc(OC[C@@]45CCC[NH+]4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78 |
| SMILES | CACTVS | 3.385 | CO[CH]1C[C]2(C)CN(C[C]1(C)[NH2+]2)c3nc(OC[C]45CCC[NH+]4C[CH](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12C[C@H]([C@@]([NH2+]1)(CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCC[NH+]5C[C@@H](C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC(C([NH2+]1)(CN(C2)c3c4cc(c(c(c4nc(n3)OCC56CCC[NH+]5CC(C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)OC |
