C22H14F2N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BBUY
FormulaC22H14F2N2O3
IUPAC InChI Key
ULXXGWCSMCZKKR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H14F2N2O3/c23-13-9-11-14(12-10-13)25-22(28)20-19(16-6-2-4-8-18(16)29-20)26-21(27)15-5-1-3-7-17(15)24/h1-12H,(H,25,28)(H,26,27)
IUPAC Name
3-[(2-fluorobenzoyl)amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)NC(=O)c1oc2c(c1NC(=O)c1ccccc1F)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727208
ChEMBL ID 1493479
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 Time12:40:05 (hh:mm:ss)

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