C19H18FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WFMA
FormulaC19H18FN3O2
IUPAC InChI Key
HBFPWEBVIUYYBU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18FN3O2/c1-11-7-16(12(2)23(11)14-4-5-14)18(24)9-22-10-21-17-8-13(20)3-6-15(17)19(22)25/h3,6-8,10,14H,4-5,9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=CC=C2[C](=C1)=[N]=CN(C2=O)CC(=O)c1cc(n(c1C)C1CC1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734351
ChEMBL ID 1703475
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:18:42 (hh:mm:ss)

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