General Information of the Compound
| Compound ID |
CP0504209
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| Compound Name |
1-(2-adamantyl)-4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepane
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| Structure |
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| Formula |
C22H30ClFN2
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| Molecular Weight |
376.947
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| Canonical SMILES |
Fc1cc(Cl)ccc1CN1CCCN(CC1)C1C2CC3CC(C2)CC1C3
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| InChI |
InChI=1S/C22H30ClFN2/c23-20-3-2-17(21(24)13-20)14-25-4-1-5-26(7-6-25)22-18-9-15-8-16(11-18)12-19(22)10-15/h2-3,13,15-16,18-19,22H,1,4-12,14H2
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| InChIKey |
ABQUUDCBIQXIGV-UHFFFAOYSA-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