General Information of the Compound
| Compound ID |
CP0442316
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| Compound Name |
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)azepan-2-one
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| Structure |
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| Formula |
C22H20F7NO2
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| Molecular Weight |
463.393
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| Canonical SMILES |
C[C@@H](O[C@H]1CCC(=O)NC[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C22H20F7NO2/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)32-19-6-7-20(31)30-11-18(19)13-2-4-17(23)5-3-13/h2-5,8-10,12,18-19H,6-7,11H2,1H3,(H,30,31)/t12-,18-,19+/m1/s1
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| InChIKey |
VTXWSPAVKRKGBQ-DPMMWBKBSA-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT01410, Substance-P receptor