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125290-60-0 | 3-Quinolinecarboxylic acid, 1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-
CAS No: 125290-60-0 Catalog No: AG000NFA MDL No:
Product Description
Catalog Number:
AG000NFA
Chemical Name:
3-Quinolinecarboxylic acid, 1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-
CAS Number:
125290-60-0
Molecular Formula:
C22H20F3N3O3
Molecular Weight:
431.4077
IUPAC Name:
1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
InChI:
InChI=1S/C22H20F3N3O3/c1-11-9-27(6-5-26-11)18-8-17-19(12(2)20(18)25)21(29)14(22(30)31)10-28(17)16-4-3-13(23)7-15(16)24/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H,30,31)
InChI Key:
XZNQOBYNPFMFPP-UHFFFAOYSA-N
SMILES:
CC1NCCN(C1)c1cc2n(cc(c(=O)c2c(c1F)C)C(=O)O)c1ccc(cc1F)F
Properties
Complexity:
751
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.146g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
431.415g/mol
Monoisotopic Mass:
431.146g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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