General Information of the Compound
| Compound ID |
CP0551422
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| Compound Name |
3-[(3S,9aS)-8-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
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| Structure |
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| Formula |
C22H22FN9O2
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| Molecular Weight |
463.477
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| Canonical SMILES |
Cc1c(ccc(F)c1C#N)[C@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(nn1)-n1cnnn1
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| InChI |
InChI=1S/C22H22FN9O2/c1-14-17(3-4-19(23)18(14)9-24)20-11-30-6-7-31(10-16(30)12-34-20)22(33)8-15-2-5-21(27-26-15)32-13-25-28-29-32/h2-5,13,16,20H,6-8,10-12H2,1H3/t16-,20+/m0/s1
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| InChIKey |
YPAKREDNTQZBQZ-OXJNMPFZSA-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