General Information of the Compound
Compound ID
CP0844819
Compound Name
(+/-)-7-fluoro-2-phenylchroman-4-one
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Synonyms
(+/-)-7-fluoro-2-phenylchroman-4-one
4H-1-Benzopyran-4-one, 7-fluoro-2,3-dihydro-2-phenyl-
7-Fluoroflavanone
7-fluoro-2-phenyl-chroman-4-one
7-fluoro-flavanone
98769-92-7
AC1NRPFB
ACMC-20m2iw
AKOS030553463
CHEMBL596693
CTK3G7728
DTXSID20414862
SCHEMBL10360962
SZNYRENOXQIQMR-UHFFFAOYSA-N
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Structure
Formula
C15H11FO2
Molecular Weight
242.249
Canonical SMILES
O=C1CC(c2ccccc2)Oc2cc(F)ccc21
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InChI
InChI=1S/C15H11FO2/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14H,9H2
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InChIKey
SZNYRENOXQIQMR-UHFFFAOYSA-N
Physicochemical Property
logP
3.5322
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
26.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 5270543
SID: 14847495
ChEMBL ID
CHEMBL596693
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: PT01362, Amine oxidase [flavin-containing] B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 3770 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (+/-)-7-fluoro-2-phenylchroman-4-one )
Drug Name (+/-)-7-fluoro-2-phenylchroman-4-one
Target(s)
Monoamine oxidase type B (MAO-B)
 Target Info 
Inhibitor