General Information of the Compound
| Compound ID |
CP0950606
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| Compound Name |
(2R,4S,8a'S)-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methylhexahydro-1Hspiro[piperidine-4,6'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxamide hydrochloride
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| Structure |
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| Formula |
C30H35ClF7N3O2
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| Molecular Weight |
638.068
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| Canonical SMILES |
Cc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H]3COCCN32)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
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| InChI |
InChI=1S/C30H34F7N3O2.ClH/c1-18-12-23(31)4-5-25(18)26-16-28(7-6-24-17-42-11-10-40(24)28)8-9-39(26)27(41)38(3)19(2)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37;/h4-5,12-15,19,24,26H,6-11,16-17H2,1-3H3;1H/t19-,24+,26-,28+;/m1./s1
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| InChIKey |
JMESMSYZXUPVFT-ZLGQXGDHSA-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