C21H23F2N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RLY8
FormulaC21H23F2N3O5
IUPAC InChI Key
RBKHPGCMGJGYBZ-NSLUBLRVSA-N
IUPAC InChI
InChI=1S/C21H23F2N3O5/c1-3-10-4-15(10)26-7-13(21(29)30)19(28)12-5-14(22)18(20(31-2)17(12)26)25-6-11(9-27)24-16(23)8-25/h5,7,9-11,15-16,24H,3-4,6,8H2,1-2H3,(H,29,30)/t10-,11-,15+,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@@H]1N[C@@H](F)CN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)[C@H]1C[C@H]1CC
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID714733
Tautomer Group IDNone
Visibility Public
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Format

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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
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Current Processing StateCompleted
Total Processing Time0:08:11 (hh:mm:ss)

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