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- ChemComp-HBQ: ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBQ
NameName: isopropyl (2S)-2-ethyl-7-fluoro-3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate

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Chemical information

Composition
Formula: C14H17FN2O3 / Number of atoms: 37 / Formula weight: 280.295 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBQ / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 1, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC
CACTVS 3.341CC[CH]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
OpenEye OEToolkits 1.5.0CCC1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F

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SMILES CANONICAL

CACTVS 3.341CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
OpenEye OEToolkits 1.5.0CC[C@H]1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F

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InChI

InChI 1.03InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

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InChIKey

InChI 1.03KELNNWMENBUHNS-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methylethyl (2S)-2-ethyl-7-fluoro-3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
OpenEye OEToolkits 1.5.0propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate

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