1-Chloro-3,9-dimethyl-6,7-dihydro-5H-dibenzo[b,g][1,4]oxazocine | C16H16ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1E5W
FormulaC16H16ClNO
IUPAC InChI Key
BXGWMRASSJDNCA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16ClNO/c1-10-3-4-15-12(7-10)5-6-18-14-9-11(2)8-13(17)16(14)19-15/h3-4,7-9,18H,5-6H2,1-2H3
IUPAC Name
Common Name1-Chloro-3,9-dimethyl-6,7-dihydro-5H-dibenzo[b,g][1,4]oxazocine
Canonical SMILES (Daylight)
N1CCc2c(Oc3c1cc(cc3Cl)C)ccc(c2)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307216
ChemSpider ID23166837
ChEMBL ID 276557
Visibility Public
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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 Time1 day, 11:18:01 (hh:mm:ss)

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