General Information of the Compound
| Compound ID |
CP0506182
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| Compound Name |
1-[(6S)-6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
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| Structure |
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| Formula |
C21H17FN4O2S
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| Molecular Weight |
408.458
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| Canonical SMILES |
CC(=O)N1[C@@H](Oc2nc(SCC=C)nnc2-c2ccccc12)c1ccccc1F
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| InChI |
InChI=1S/C21H17FN4O2S/c1-3-12-29-21-23-19-18(24-25-21)15-9-5-7-11-17(15)26(13(2)27)20(28-19)14-8-4-6-10-16(14)22/h3-11,20H,1,12H2,2H3/t20-/m0/s1
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| InChIKey |
OIKHTICIHGEDLI-FQEVSTJZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound