C25H25FN2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q3MU
FormulaC25H25FN2O5
IUPAC InChI Key
ICAXEUYZCLRXKY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H25FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,29H,1,6-11,14H2
IUPAC Name
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(hydroxymethyl)chromen-4-one
Common Name
Canonical SMILES (Daylight)
OCc1coc2c(c1=O)ccc(c2)OCCCN1CCC(CC1)c1noc2c1ccc(c2)F
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568812
ChEMBL ID 151475
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 Time4 days, 13:58:46 (hh:mm:ss)

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