YIL781   

GtoPdb Ligand ID: 3538

Synonyms: YIL 781 | YIL-781
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 47.36
Molecular weight 409.22
XLogP 5.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccc(cc1)Oc1ccc2c(c1)c(=O)n(c(n2)C)CC1CCCN(C1)C(C)C
Isomeric SMILES Fc1ccc(cc1)Oc1ccc2c(c1)c(=O)n(c(n2)C)C[C@H]1CCCN(C1)C(C)C
InChI InChI=1S/C24H28FN3O2/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-10-21(13-22(23)24(28)29)30-20-8-6-19(25)7-9-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1
InChI Key FRKXOBMDEXCHHD-SFHVURJKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
Synonyms
YIL 781 | YIL-781
Database Links
CAS Registry No. 875258-85-8 (source: Scifinder)
ChEMBL Ligand CHEMBL243001
GtoPdb PubChem SID 178100517
PubChem CID 23631116
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