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- ChemComp-IZA: 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZA
NameName: 2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz[H]-imidaz[4,5-F]isoquinoline-7-one
Synonyms: 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE

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Chemical information

Composition
Formula: C18H16FN3O / Number of atoms: 39 / Formula weight: 309.338 / Formal charge: 0
Others

2b7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IZA / Model coordinates PDB-ID: 2B7A
History
Create componentOct 5, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34
CACTVS 3.341CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3

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InChI

InChI 1.03InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

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InChIKey

InChI 1.03VNDWQCSOSCCWIP-UHFFFAOYSA-N

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