C19H17FN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZMZT
FormulaC19H17FN4O3
IUPAC InChI Key
GFBLYVOMFYCZLR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17FN4O3/c1-2-17-22-23(11-18(25)21-10-14-4-3-7-27-14)19(26)16-9-12-8-13(20)5-6-15(12)24(16)17/h3-9H,2,10-11H2,1H3,(H,21,25)
IUPAC Name
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(furan-2-ylmethyl)acetamide
Common Name
Canonical SMILES (Daylight)
CCc1nn(CC(=O)NCc2ccco2)c(=O)c2n1c1ccc(cc1c2)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805137
ChEMBL ID 1593598
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time4:14:04 (hh:mm:ss)

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