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158585-86-5 | 3-Quinolinecarboxylic acid, 6,8-difluoro-1-(formylmethylamino)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, ethyl ester
CAS No: 158585-86-5 Catalog No: AG001QBN MDL No:
Product Description
Catalog Number:
AG001QBN
Chemical Name:
3-Quinolinecarboxylic acid, 6,8-difluoro-1-(formylmethylamino)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, ethyl ester
CAS Number:
158585-86-5
Molecular Formula:
C19H22F2N4O4
Molecular Weight:
408.3992
IUPAC Name:
ethyl 6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2-oxoethylamino)quinoline-3-carboxylate
InChI:
InChI=1S/C19H22F2N4O4/c1-3-29-19(28)13-11-25(22-4-9-26)16-12(18(13)27)10-14(20)17(15(16)21)24-7-5-23(2)6-8-24/h9-11,22H,3-8H2,1-2H3
InChI Key:
LJYKJQRZKAZZEG-UHFFFAOYSA-N
SMILES:
O=CCNn1cc(C(=O)OCC)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
EC Number:
605-155-3
Properties
Complexity:
669
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.161g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
408.406g/mol
Monoisotopic Mass:
408.161g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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