C20H23ClFN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9J98
FormulaC20H23ClFN3O4
IUPAC InChI Key
HVVJKISOUBADHI-KMUNFCNLSA-N
IUPAC InChI
InChI=1S/C20H23ClFN3O4/c1-3-10-6-14(10)25-8-12(20(27)28)18(26)11-7-13(22)17(19(29-2)16(11)25)24-5-4-23-15(21)9-24/h7-8,10,14-15,23H,3-6,9H2,1-2H3,(H,27,28)/t10-,14-,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(OC)c(N1CCN[C@@H](C1)Cl)c(c2)F
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID714724
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time0:13:01 (hh:mm:ss)

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