C19H21F2N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4VWI
FormulaC19H21F2N3O3
IUPAC InChI Key
OXURVGFLFRPDCF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21F2N3O3/c1-2-23-10-13(19(26)27)18(25)12-9-14(20)17(15(21)16(12)23)24-8-7-22-5-3-11(24)4-6-22/h9-11H,2-8H2,1H3,(H,26,27)
IUPAC Name
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Common Name
Canonical SMILES (Daylight)
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c(c2)F)N1CCN2CC[C@@H]1CC2
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048677
ChEMBL ID 157085
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time2:46:22 (hh:mm:ss)

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