(9R,11S)-11-(3-Furyl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene | C15H12F3NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7VX2
FormulaC15H12F3NO3
IUPAC InChI Key
ASCHZZZYHZEWQK-OCCSQVGLSA-N
IUPAC InChI
InChI=1S/C15H12F3NO3/c16-15(17,18)21-11-1-2-13-10(5-11)6-12-7-14(19(13)22-12)9-3-4-20-8-9/h1-5,8,12,14H,6-7H2/t12-,14+/m1/s1
IUPAC Name
Common Name(9R,11S)-11-(3-Furyl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene
Canonical SMILES (Daylight)
FC(Oc1ccc2c(c1)C[C@H]1ON2[C@@H](C1)c1cocc1)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299052
ChemSpider ID58113358
ChEMBL ID 3330204
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 18:22:13 (hh:mm:ss)

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