General Information of the Compound
| Compound ID |
CP0457613
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| Compound Name |
[1-[(7S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide
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| Structure |
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| Formula |
C30H25F2N5O2
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| Molecular Weight |
525.559
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| Canonical SMILES |
Fc1ccc2c(OCc3c(F)cccc3\C2=C/c2ccc3n([C@H]4C[C@@H]5COCCN5C4)c(=NC#N)[nH]c3c2)c1
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| InChI |
InChI=1S/C30H25F2N5O2/c31-19-5-6-23-24(22-2-1-3-26(32)25(22)16-39-29(23)12-19)10-18-4-7-28-27(11-18)35-30(34-17-33)37(28)20-13-21-15-38-9-8-36(21)14-20/h1-7,10-12,20-21H,8-9,13-16H2,(H,34,35)/b24-10+/t20-,21+/m0/s1
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| InChIKey |
FKIABHJHRFTRQF-OFDJPPJHSA-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