RIK
Summary
| Name: | 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid |
| Formula: | C17 H17 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 344.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[(2~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C17H17FN4O3/c18-10-1-3-12-13(7-10)21-16-15(12)17(20-9-19-16)22-5-6-25-11(8-22)2-4-14(23)24/h1,3,7,9,11H,2,4-6,8H2,(H,23,24)(H,19,20,21)/t11-/m1/s1 |
| InChIKey | InChI | 1.06 | USMUUUCYHOVMGT-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@@H](C4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CCC(=O)O |
