C19H21F2IN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6IR7
FormulaC19H21F2IN3O2
IUPAC InChI Key
SBUVECCYLAYSPJ-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C19H21F2IN3O2/c1-25-6-2-3-13(25)10-27-17-8-11(20)7-16(18(17)19(23)26)24-15-5-4-12(22)9-14(15)21/h4-5,7-9,13,24-25H,2-3,6,10H2,1H3,(H2,23,26)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCC[C@H]1COc1cc(F)cc(c1C(=O)N)Nc1ccc(cc1F)I
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2022346
ChEMBL ID 2376677
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 6:04:38 (hh:mm:ss)

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