C22H22FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VFQC
FormulaC22H22FN3O2
IUPAC InChI Key
ROJWQLGMBAGBDQ-ZZXKWVIFSA-N
IUPAC InChI
InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-10,18H,11-15H2,(H,24,28)/b6-3+
IUPAC Name
3-[1-[(E)-4-(4-fluorophenyl)-4-oxobut-2-enyl]piperidin-4-yl]-1H-benzimidazol-2-one
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C(=O)/C=C/CN1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID669946
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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Current Processing StateCompleted
Total Processing Time3:40:53 (hh:mm:ss)

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