C18H19ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MV8I
FormulaC18H19ClN2O3
IUPAC InChI Key
UFBKRPGUALSFDG-CABCVRRESA-N
IUPAC InChI
InChI=1S/C18H19ClN2O3/c19-13-6-7-14-15(10-13)18(24)21(17(14)23)9-8-16(22)20-11-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2,(H,20,22)/t14-,15+/m1/s1
IUPAC Name
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(phenylmethyl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(CCN1C(=O)[C@H]2[C@@H](C1=O)CC(=CC2)Cl)NCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727277
ChEMBL ID 1495229
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time5:38:44 (hh:mm:ss)

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