A1DB0
Summary
| Name: | (5S,9R,21bP)-25-fluoro-3-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-9-methyl-7,8,9,10,14,15,16,19-octahydro-13H-5,9-methano-22,1-(metheno)pyrimido[4',5':9,10][1,3,8]oxadiazacyclononadecino[14,15-e]indazol-11(6H)-one |
| Formula: | C34 H39 F2 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 631.715 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (5S,9R,21bP)-25-fluoro-3-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-9-methyl-7,8,9,10,14,15,16,19-octahydro-13H-5,9-methano-22,1-(metheno)pyrimido[4',5':9,10][1,3,8]oxadiazacyclononadecino[14,15-e]indazol-11(6H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (18~{R})-31-fluoranyl-25-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-15-oxa-5,6,17,22,24,26-hexazahexacyclo[25.3.1.1^{18,22}.0^{2,10}.0^{3,7}.0^{23,28}]dotriaconta-1(30),2(10),3(7),4,8,23,25,27(31),28-nonaen-16-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC1CC2(CCCN2C1)COc1nc2c3ccc(c(F)c3n1)c1c(CCCCOC(=O)NC3(C)CCCN2C3)ccc2[NH]ncc12 |
| InChI | InChI | 1.06 | InChI=1S/C34H39F2N7O3/c1-33-11-4-13-42(19-33)30-24-9-8-23(27-21(6-2-3-15-45-32(44)40-33)7-10-26-25(27)17-37-41-26)28(36)29(24)38-31(39-30)46-20-34-12-5-14-43(34)18-22(35)16-34/h7-10,17,22H,2-6,11-16,18-20H2,1H3,(H,37,41)(H,40,44)/t22-,33-,34+/m1/s1 |
| InChIKey | InChI | 1.06 | UGFJXOPXCUKURZ-NMUJKEQYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]12CCC[N@@](C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ccc36)c7c(CCCCOC(=O)N2)ccc8[nH]ncc78 |
| SMILES | CACTVS | 3.385 | C[C]12CCC[N](C1)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ccc36)c7c(CCCCOC(=O)N2)ccc8[nH]ncc78 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@]12CCCN(C1)c3c4ccc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)-c7c(ccc8c7cn[nH]8)CCCCOC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12CCCN(C1)c3c4ccc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)-c7c(ccc8c7cn[nH]8)CCCCOC(=O)N2 |
