General Information of the Compound
Compound ID
CP0205403
Compound Name
(1R,7S)-4-(2-fluorophenyl)-1,10,10-trimethyl-3-prop-2-enyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
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Structure
Formula
C20H23FN2O
Molecular Weight
326.415
Canonical SMILES
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2F)n1CC=C
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InChI
InChI=1S/C20H23FN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21/h5-9,13H,1,10-12H2,2-4H3/t13-,20+/m1/s1
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InChIKey
VNOUQSPHCUCMJL-XCLFUZPHSA-N
Physicochemical Property
logP
4.139
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
26.93
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 57941439
ChEMBL ID
CHEMBL3291343
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 22 nM
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