compound 29b [PMID: 20809633]   Click here for help

GtoPdb Ligand ID: 6430

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 42.16
Molecular weight 333.13
XLogP 3.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C#Cc1cc(F)cc(c1)N1CCCc2c(C1)nc(o2)c1ccccn1
Isomeric SMILES C#Cc1cc(F)cc(c1)N1CCCc2c(C1)nc(o2)c1ccccn1
InChI InChI=1S/C20H16FN3O/c1-2-14-10-15(21)12-16(11-14)24-9-5-7-19-18(13-24)23-20(25-19)17-6-3-4-8-22-17/h1,3-4,6,8,10-12H,5,7,9,13H2
InChI Key MVXAKOGJWVQPKC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[5-(3-ethynyl-5-fluorophenyl)-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-c]azepin-2-yl]pyridine
Database Links Click here for help
GtoPdb PubChem SID 178103046
PubChem CID 73755220
Search Google for chemical match using the InChIKey MVXAKOGJWVQPKC-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey MVXAKOGJWVQPKC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MVXAKOGJWVQPKC-UHFFFAOYSA-N