NDT9520492   Click here for help

GtoPdb Ligand ID: 578

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 7
Topological polar surface area 23.55
Molecular weight 554.27
XLogP 7.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(N1CCc2c(C1c1cccc3c1cccc3)cccc2)C(=O)N(C1Cc2c(C1)cccc2)Cc1ccccc1F
Isomeric SMILES C[C@H](N1CCc2c([C@@H]1c1cccc3c1cccc3)cccc2)C(=O)N(C1Cc2c(C1)cccc2)Cc1ccccc1F
InChI InChI=1S/C38H35FN2O/c1-26(38(42)41(25-31-15-6-9-20-36(31)39)32-23-29-13-2-3-14-30(29)24-32)40-22-21-28-12-5-8-18-34(28)37(40)35-19-10-16-27-11-4-7-17-33(27)35/h2-20,26,32,37H,21-25H2,1H3/t26-,37+/m0/s1
InChI Key OEINKGYXWSIVKM-KJICVINHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-naphthalen-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
Database Links Click here for help
GtoPdb PubChem SID 178100218
PubChem CID 10218379
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