C23H17F2N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3HK8
FormulaC23H17F2N3O2
IUPAC InChI Key
ZIVCNQCTWXONIK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H17F2N3O2/c24-19-5-1-16(2-6-19)23(17-3-7-20(25)8-4-17)28-14-18(13-21(29)30)22(27-28)15-9-11-26-12-10-15/h1-12,14,23H,13H2,(H,29,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)Cc1cn(nc1C1=CC=[N]=[CH]=C1)C(c1ccc(cc1)F)c1ccc(cc1)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022460
ChEMBL ID 2385117
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time1:48:02 (hh:mm:ss)

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