General Information of the Compound
| Compound ID |
CP0007180
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| Compound Name |
(3S)-6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
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| Structure |
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| Formula |
C25H22F4N6O2
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| Molecular Weight |
514.483
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| Canonical SMILES |
COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
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| InChI |
InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3/t22-/m0/s1
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| InChIKey |
AAHNBILIYONQLX-QFIPXVFZSA-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