C17H17FN5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XCC3
FormulaC17H17FN5O2
IUPAC InChI Key
XUPWMOOBDUDBKV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18FN5O2/c18-14-5-2-1-4-13(14)16(25)21-12-15(24)22-8-10-23(11-9-22)17-19-6-3-7-20-17/h1-7H,8-12H2,(H,21,25)
IUPAC Name
2-fluoro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
Common Name
Canonical SMILES (Daylight)
O=C(N1CCN(CC1)[C]1=NC=CC=[N]=1)CNC(=O)c1ccccc1F
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1735601
ChEMBL ID 1733011
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:18:22 (hh:mm:ss)

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