MWV
Summary
| Name: | (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate |
| Formula: | C29 H38 F N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 495.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},2~{S})-2-[2-[3-(1~{H}-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoranyl-1-propan-2-yl-3,4-dihydro-1~{H}-naphthalen-2-yl] 2-methoxyethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COCC(OC1(C(c2c(CC1)cc(cc2)F)C(C)C)CCN(C)CCCc4nc3c(cccc3)n4)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | HBNPJJILLOYFJU-VMPREFPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C |
| SMILES | CACTVS | 3.385 | COCC(=O)O[C]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[CH]1C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C1c2ccc(cc2CCC1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F |
