General Information of the Compound
| Compound ID |
CP0403652
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| Compound Name |
(4-Fluoro-phenyl)-{1-[(3aR,12bS)-1-(3,3a,8,12b-tetrahydro-2H-1-oxa-dibenzo[e,h]azulen-2-yl)methyl]-piperidin-4-yl}-methanone
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| Structure |
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| Formula |
C30H30FNO2
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| Molecular Weight |
455.573
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| Canonical SMILES |
Fc1ccc(cc1)C(=O)C1CCN(CC2C[C@H]3[C@H](O2)c2ccccc2Cc2ccccc32)CC1
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| InChI |
InChI=1S/C30H30FNO2/c31-24-11-9-20(10-12-24)29(33)21-13-15-32(16-14-21)19-25-18-28-26-7-3-1-5-22(26)17-23-6-2-4-8-27(23)30(28)34-25/h1-12,21,25,28,30H,13-19H2/t25?,28-,30-/m1/s1
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| InChIKey |
PTZUOUKVZMOWMQ-NFOSLFKVSA-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
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT01206, Histamine H1 receptor