C18H19F2N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F87C
FormulaC18H19F2N3O
IUPAC InChI Key
QZYTVFOJAQEKOY-MWLCHTKSSA-N
IUPAC InChI
InChI=1S/C18H19F2N3O/c1-18(2,3)21-17(24)15-12-7-9-6-11(9)16(12)23(22-15)14-5-4-10(19)8-13(14)20/h4-5,8-9,11H,6-7H2,1-3H3,(H,21,24)/t9-,11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(c(c1)F)n1nc(c2c1[C@@H]1C[C@@H]1C2)C(=O)NC(C)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755054
ChEMBL ID 3354950
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time3:24:25 (hh:mm:ss)

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