C23H19ClFN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ED4M
FormulaC23H19ClFN3O
IUPAC InChI Key
UHKPYRBZTISDBL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H19ClFN3O/c1-15-20(13-23(29)27-19-8-10-26-11-9-19)21-12-17(24)4-7-22(21)28(15)14-16-2-5-18(25)6-3-16/h2-12H,13-14H2,1H3,(H,27,29)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Cc1c(C)n(c2c1cc(Cl)cc2)Cc1ccc(cc1)F)NC1=CC=[N]=[CH]=C1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048746
ChEMBL ID 158646
Visibility Public
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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 Time4:42:05 (hh:mm:ss)

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