(9R)-9-(3-Pyridinyl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one | C16H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YUUV
FormulaC16H14N2O3
IUPAC InChI Key
UQRYDLZAYPIRAP-DTIOYNMSSA-N
IUPAC InChI
InChI=1S/C16H15N2O3/c19-16-7-11(10-2-1-3-17-9-10)12-6-14-15(8-13(12)18-16)21-5-4-20-14/h1-3,6,8-11H,4-5,7H2,(H,18,19)/t10?,11-/m0/s1
IUPAC Name
Common Name(9R)-9-(3-Pyridinyl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one
Canonical SMILES (Daylight)
O=C1Nc2cc3OCCOc3cc2[C@@H](C1)[C@H]1C=[N]=CC=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323610
ChemSpider ID5563072
ChEMBL ID 1413867
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 21:40:12 (hh:mm:ss)

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