C20H17NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q5SI
FormulaC20H17NO4
IUPAC InChI Key
VSCRZNIBZBVOJE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17NO4/c1-24-14-7-8-16-15-9-10-21(19(22)13-5-3-2-4-6-13)12-17(15)20(23)25-18(16)11-14/h2-8,11H,9-10,12H2,1H3
IUPAC Name
3-(benzoyl)-8-methoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)oc(=O)c1c2CCN(C1)C(=O)c1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402154
ChEMBL ID 91367
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:46:46 (hh:mm:ss)

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