QZX
Summary
| Name: | (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid |
| Formula: | C17 H15 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 326.325 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},6~{S},7~{R})-3-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.03 | InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | FZCZCOHJHKTFMC-UFGOTCBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1[CH]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)C5C(=O)O |
