1-CYCLOPROPYL-6-FLUORO-3-(5-((NAPHTHALEN-1-YLOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LKTAGDFXYVLORH-UHFFFAOYSA-N
Smiles Fc1cc2C(=O)C(=CN(C3CC3)c2cc1N4CCNCC4)c5oc(COc6cccc7ccccc67)nn5
InChI
InChI=1S/C29H26FN5O3/c30-23-14-21-24(15-25(23)34-12-10-31-11-13-34)35(19-8-9-19)16-22(28(21)36)29-33-32-27(38-29)17-37-26-7-3-5-18-4-1-2-6-20(18)26/h1-7,14-16,19,31H,8-13,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26FN5O3
Molecular Weight 511.55
AlogP 3.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 83.73
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2263241
PubChem 76326693
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