M5R
Summary
| Name: | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione |
| Formula: | C17 H24 F N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 385.454 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione |
| OpenEye OEToolkits | 2.0.7 | 5-[(7~{R})-1-fluoranyl-7-(3-methylbutylamino)-3-oxidanyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CN(c2c(F)c3CC(NCCC(C)C)CCc3cc2O)S(=O)(=O)N1 |
| InChI | InChI | 1.03 | InChI=1S/C17H24FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,23)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | DVFCRTGTEXUFIN-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2C1 |
| SMILES | CACTVS | 3.385 | CC(C)CCN[CH]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CCN[C@@H]1CCc2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCNC1CCc2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O |
