Ethyl3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate | C24H22F2N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z3WP
FormulaC24H22F2N2O3
IUPAC InChI Key
NVFAURZVYMEWBH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H22F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-12,27H,4,13H2,1-3H3
IUPAC Name
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Common NameEthyl3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)C1=CN(CC(c2c1[nH]c1c2cccc1)(C)C)C(=O)c1ccc(c(c1)F)F
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID36662
ChemSpider ID8200935
ChEMBL ID 510862
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7 days, 22:51:44 (hh:mm:ss)

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