C21H16Cl2FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z8J7
FormulaC21H16Cl2FNO2
IUPAC InChI Key
RWRYUMCUHPDRAO-WBMJQRKESA-N
IUPAC InChI
InChI=1S/C21H16Cl2FNO2/c22-13-3-6-15(17(23)9-13)16-10-20(27)25-18-7-12(8-19(26)21(16)18)11-1-4-14(24)5-2-11/h1-6,9,12,16H,7-8,10H2,(H,25,27)/t12-,16+/m1/s1
IUPAC Name
(4R,7R)-4-(2,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
Common Name
Canonical SMILES (Daylight)
O=C1NC2=C([C@@H](C1)c1ccc(cc1Cl)Cl)C(=O)C[C@@H](C2)c1ccc(cc1)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713864
ChEMBL ID 603126
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 Time1:58:25 (hh:mm:ss)

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