3-(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(1-piperidinyl)-3-cyclobutene-1,2-dione | C17H16N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6CEZ
FormulaC17H16N2O4
IUPAC InChI Key
BKDMCWPCPAEIST-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16N2O4/c20-13-9-23-12-8-10(4-5-11(12)18-13)14-15(17(22)16(14)21)19-6-2-1-3-7-19/h4-5,8H,1-3,6-7,9H2,(H,18,20)
IUPAC Name
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
Common Name3-(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(1-piperidinyl)-3-cyclobutene-1,2-dione
Canonical SMILES (Daylight)
O=C1COc2c(N1)ccc(c2)C1=C(C(=O)C1=O)N1CCCCC1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID25743
ChemSpider ID20370959
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:45:13 (hh:mm:ss)

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