C17H23F2N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JL59
FormulaC17H23F2N3O2
IUPAC InChI Key
UBHTUOVJHYJCHS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H23F2N3O2/c1-12(23)21(2)15-6-9-22(10-7-15)17(24)20-8-5-13-11-14(18)3-4-16(13)19/h3-4,11,15H,5-10H2,1-2H3,(H,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C(=O)C)C1CCN(CC1)C(=O)NCCc1cc(F)ccc1F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031169
ChEMBL ID 3458156
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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Data

Current Processing StateCompleted
Total Processing Time2:04:45 (hh:mm:ss)

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