(1S)-1-(2,5-Dimethoxyphenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one | C21H19NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)20FH
FormulaC21H19NO3
IUPAC InChI Key
CYRIFYPZLCUVAU-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C21H19NO3/c1-24-14-8-10-19(25-2)16(11-14)17-12-20(23)22-18-9-7-13-5-3-4-6-15(13)21(17)18/h3-11,17H,12H2,1-2H3,(H,22,23)/t17-/m1/s1
IUPAC Name
(1S)-1-(2,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
Common Name(1S)-1-(2,5-Dimethoxyphenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one
Canonical SMILES (Daylight)
COc1ccc(c(c1)[C@H]1CC(=O)Nc2c1c1ccccc1cc2)OC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID34396
ChemSpider ID701282
ChEMBL ID 1554336
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 Time2 days, 17:29:12 (hh:mm:ss)

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