C19H18FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SS46
FormulaC19H18FN3O2
IUPAC InChI Key
QRLFRJXIMHCVKR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18FN3O2/c20-16-2-1-3-17(15(16)11-21)23-8-6-22(7-9-23)12-14-4-5-18-19(10-14)25-13-24-18/h1-5,10H,6-9,12-13H2
IUPAC Name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluorobenzonitrile
Common Name
Canonical SMILES (Daylight)
N#Cc1c(F)cccc1N1CCN(CC1)Cc1ccc2c(c1)OCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734347
ChEMBL ID 1703307
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:42:06 (hh:mm:ss)

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