General Information of the Compound
| Compound ID |
CP0438572
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| Compound Name |
1-[(4aS,8S,8aR)-4-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
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| Structure |
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| Formula |
C25H33Cl2FN6O
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| Molecular Weight |
523.484
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| Canonical SMILES |
FCCn1cc(CN2CCN([C@@H]3[C@H](CCC[C@H]23)N2CCCC2)C(=O)Cc2ccc(Cl)c(Cl)c2)nn1
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| InChI |
InChI=1S/C25H33Cl2FN6O/c26-20-7-6-18(14-21(20)27)15-24(35)34-13-12-32(16-19-17-33(11-8-28)30-29-19)23-5-3-4-22(25(23)34)31-9-1-2-10-31/h6-7,14,17,22-23,25H,1-5,8-13,15-16H2/t22-,23-,25+/m0/s1
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| InChIKey |
QGINONNTZRVLHI-SONWIMMPSA-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