A1DBZ
Summary
| Name: | (11~{S},15~{R},17~{Z})-8-[[(1~{R},3~{R},6~{S})-2,3-dimethyl-2-azabicyclo[4.2.0]octan-6-yl]methoxy]-23,32-bis(fluoranyl)-15-methyl-18$l^{4}-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.1^{2,6}.1^{11,15}.0^{5,10}.0^{26,30}]dotriaconta-1(29),2(32),3,5(10),6,8,17,22(30),23,25,27-undecaene-17,28-diol |
| Formula: | C37 H42 F2 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 672.764 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (10R,14S,21P)-16-{[(1R,3R,6S)-2,3-dimethyl-2-azabicyclo[4.2.0]octan-6-yl]methoxy}-3,25-difluoro-23-hydroxy-10-methyl-5,6,10,11,12,13-hexahydro-4H-10,14-methano-18,21-(metheno)naphtho[1,8-no]pyrimido[4,5-i][1,3,8,12]oxatriazacyclononadecin-8(9H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (11~{S},15~{R})-8-[[(1~{R},3~{R},6~{S})-2,3-dimethyl-2-azabicyclo[4.2.0]octan-6-yl]methoxy]-23,32-bis(fluoranyl)-15-methyl-28-oxidanyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.1^{2,6}.1^{11,15}.0^{5,10}.0^{26,30}]dotriaconta-1(29),2(32),3,5(10),6,8,22(30),23,25,27-decaen-17-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1CCC2(CCC2N1C)COc1nc2N3CCCC(C)(NC(=O)OCCCc4c(F)ccc5cc(O)cc(c54)c4ncc2c(n1)c4F)C3 |
| InChI | InChI | 1.06 | InChI=1S/C37H42F2N6O4/c1-21-9-12-37(13-10-28(37)44(21)3)20-49-34-41-32-26-18-40-31(30(32)39)25-17-23(46)16-22-7-8-27(38)24(29(22)25)6-4-15-48-35(47)43-36(2)11-5-14-45(19-36)33(26)42-34/h7-8,16-18,21,28,46H,4-6,9-15,19-20H2,1-3H3,(H,43,47)/t21-,28-,36-,37+/m1/s1 |
| InChIKey | InChI | 1.06 | LZXLFFLIUZAGLG-GXASRUDYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@]2(CC[C@H]2N1C)COc3nc4[N@]5CCC[C@](C)(C5)NC(=O)OCCCc6c(F)ccc7cc(O)cc(c8ncc4c(n3)c8F)c67 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(CC[CH]2N1C)COc3nc4[N]5CCC[C](C)(C5)NC(=O)OCCCc6c(F)ccc7cc(O)cc(c8ncc4c(n3)c8F)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]1CC[C@]2(CC[C@H]2N1C)COc3nc4c5cnc(c4F)-c6cc(cc7c6c(c(cc7)F)CCCOC(=O)N[C@@]8(CCC[N@@](C8)c5n3)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC2(CCC2N1C)COc3nc4c5cnc(c4F)-c6cc(cc7c6c(c(cc7)F)CCCOC(=O)NC8(CCCN(C8)c5n3)C)O |
