C21H19FN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KEC3
FormulaC21H19FN2O3
IUPAC InChI Key
UYGFVGTYHMCEMH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H19FN2O3/c1-13-12-15(14(2)24(13)18-10-6-4-8-16(18)22)20(25)21(26)23-17-9-5-7-11-19(17)27-3/h4-12H,1-3H3,(H,23,26)
IUPAC Name
2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
Common Name
Canonical SMILES (Daylight)
COc1ccccc1NC(=O)C(=O)c1cc(n(c1C)c1ccccc1F)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937155
ChEMBL ID 1551574
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:46:04 (hh:mm:ss)

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