C20H20ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RMCO
FormulaC20H20ClN3O2
IUPAC InChI Key
ISDZPMGIXQBLRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20ClN3O2/c1-13-11-16-14(2)18(26-19(16)17(21)12-13)20(25)24-9-7-23(8-10-24)15-3-5-22-6-4-15/h3-6,11-12H,7-10H2,1-2H3
IUPAC Name
(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
Common Name
Canonical SMILES (Daylight)
Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)C1=CC=[N]=[CH]=C1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937146
ChEMBL ID 1551385
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 Time3:24:05 (hh:mm:ss)

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