Y21
Summary
| Name: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid |
| Formula: | C20 H22 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 387.405 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-6-[(3~{R})-3-(1-azanylcyclopropyl)pyrrolidin-1-yl]-7-fluoranyl-2-methyl-12-oxidanylidene-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,10-tetraene-11-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F |
| InChI | InChI | 1.03 | InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | KUJKUYSIFHKKCZ-CMPLNLGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25 |
| SMILES | CACTVS | 3.385 | C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1COc2c3c(cc(c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O |
