A1CSQ
Summary
| Name: | 1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione |
| Formula: | C39 H49 Cl2 F N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 771.748 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione |
| OpenEye OEToolkits | 3.1.0.0 | 1-[5-[[9-[[4-[2-[(2~{S},3~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]-5-oxidanylidene-morpholin-3-yl]ethyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]carbonyl]-2-methyl-phenyl]-1,3-diazinane-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC(CCN2CCN(CC3CCC4(CCN(CC4)C(=O)c4ccc(C)c(c4)N4CCC(=O)NC4=O)CC3)CC2)C(OC1)c1cc(Cl)c(F)c(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C39H49Cl2FN6O5/c1-25-2-3-27(22-32(25)48-13-7-33(49)44-38(48)52)37(51)47-14-10-39(11-15-47)8-4-26(5-9-39)23-46-18-16-45(17-19-46)12-6-31-36(53-24-34(50)43-31)28-20-29(40)35(42)30(41)21-28/h2-3,20-22,26,31,36H,4-19,23-24H2,1H3,(H,43,50)(H,44,49,52)/t31-,36+/m1/s1 |
| InChIKey | InChI | 1.06 | LDKYLKMCPUFNTL-PJTQZDKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC[C@H]6NC(=O)CO[C@H]6c7cc(Cl)c(F)c(Cl)c7)CC5)CC3 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC[CH]6NC(=O)CO[CH]6c7cc(Cl)c(F)c(Cl)c7)CC5)CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC5)CC[C@@H]6[C@@H](OCC(=O)N6)c7cc(c(c(c7)Cl)F)Cl)CC3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC5)CCC6C(OCC(=O)N6)c7cc(c(c(c7)Cl)F)Cl)CC3 |
