Methyl(5R)-5-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-5-carboxylate | C15H11FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2S60
FormulaC15H11FN3O2
IUPAC InChI Key
CRLPEWCHUMEPPN-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C15H12FN3O2/c1-21-14(20)15(5-4-11-8-18-9-19(11)15)12-3-2-10(7-17)6-13(12)16/h2-3,6,8-9H,4-5H2,1H3/t15-/m1/s1
IUPAC Name
Common NameMethyl(5R)-5-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-5-carboxylate
Canonical SMILES (Daylight)
COC(=O)[C@@]1(CCc2n1cnc2)c1ccc(cc1F)C#N
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID257892
ChemSpider ID31126342
ChEMBL ID 3099688
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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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