C19H18ClFN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8CUW
FormulaC19H18ClFN4O3
IUPAC InChI Key
MOLPQOZCSNHRFH-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C19H18ClFN4O3/c20-12-1-5-15(6-2-12)24-19(28)25-10-9-22-18(27)16(25)11-17(26)23-14-7-3-13(21)4-8-14/h1-8,16H,9-11H2,(H,22,27)(H,23,26)(H,24,28)/t16-/m0/s1
IUPAC Name
(2S)-N-(4-chlorophenyl)-2-[2-[(4-fluorophenyl)amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)NC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(cc1)Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937100
ChEMBL ID 1550108
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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Current Processing StateCompleted
Total Processing Time2:46:27 (hh:mm:ss)

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