General Information of the Compound
Compound ID
CP0455325
Compound Name
7-fluoro-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-quinoline-3-carboxamide
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Structure
Formula
C20H23FN2O2
Molecular Weight
342.414
Canonical SMILES
CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cnc2cc(F)ccc2c1O
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InChI
InChI=1S/C20H23FN2O2/c1-19(2)11-6-7-20(3,9-11)18(19)23-17(25)14-10-22-15-8-12(21)4-5-13(15)16(14)24/h4-5,8,10-11,18H,6-7,9H2,1-3H3,(H,22,24)(H,23,25)/t11?,18-,20-/m1/s1
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InChIKey
VBTVWXNUTAZMAY-BPHOSAEJSA-N
Physicochemical Property
logP
4.0241
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
62.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
25

"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).

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PubChem ID
CID: 71456599
ChEMBL ID
CHEMBL2151057
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 957.1 nM
   TI
   LI
   LO
   TS