PDB CCD ID: | MKR |
Number of entries in BioLiP: | 2 |
Chemical formula: | C27 H31 F N4 O3 |
InChI: | InChI=1S/C27H31FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1 |
InChIKey: | BWKAHABETZLDBG-AHKZPQOWSA-N |
SMILES: | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CC(=O)C1=NN2c3cc(ccc3OC[C@H]2[C@@]1(CCCN4CCN(CC4)C(=O)C)c5ccccc5)F | OpenEye OEToolkits 1.5.0 | CC(=O)C1=NN2c3cc(ccc3OCC2C1(CCCN4CCN(CC4)C(=O)C)c5ccccc5)F | CACTVS 3.341 | CC(=O)N1CCN(CCC[C]2([CH]3COc4ccc(F)cc4N3N=C2C(C)=O)c5ccccc5)CC1 | CACTVS 3.341 | CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c5ccccc5)CC1 | ACDLabs 10.04 | O=C(N1CCN(CC1)CCCC3(C(=NN2c4c(OCC23)ccc(F)c4)C(=O)C)c5ccccc5)C |
|
Name: | 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE |
ChEMBL: | CHEMBL250125 |
ZINC: | ZINC000016052415 |