7-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-1-(3-methyl-1-oxidanyl-butan-2-yl)-4-oxidanylidene-quinolizine-3-carboxylic acid

Systemtic Name: 7-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-1-(3-methyl-1-oxidanyl-butan-2-yl)-4-oxidanylidene-quinolizine-3-carboxylic acid Openeye Name: 7-[(3-chloro-2-fluoro-phenyl)methyl]-1-[1-(hydroxymethyl)-2-methyl-propyl]-4-oxo-quinolizine-3-carboxylic acid CAS Name: 7-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-3-quinolizinecarboxylic acid IUPAC Name: 7-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinolizine-3-carboxylic acid Traditional Name: 7-(3-chloro-2-fluoro-benzyl)-4-keto-1-(2-methyl-1-methylol-propyl)quinolizine-3-carboxylic acid Formula: C22H21ClFNO4 MolecularWeight: 417.857843

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CO)C1=C2C=CC(=CN2C(=O)C(=C1)C(=O)O)CC3=C(C(=CC=C3)Cl)F

Isomeric SMILES

CC(C)C(CO)C1=C2C=CC(=CN2C(=O)C(=C1)C(=O)O)CC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C22H21ClFNO4/c1-12(2)17(11-26)15-9-16(22(28)29)21(27)25-10-13(6-7-19(15)25)8-14-4-3-5-18(23)20(14)24/h3-7,9-10,12,17,26H,8,11H2,1-2H3,(H,28,29)