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1788054-85-2 | 3-Quinolinecarboxylic acid, 7-[3-(acetyloxy)-1-azetidinyl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-1,4-dihydro-4-oxo-, ethyl ester
CAS No: 1788054-85-2 Catalog No: AG0026CX MDL No:
Product Description
Catalog Number:
AG0026CX
Chemical Name:
3-Quinolinecarboxylic acid, 7-[3-(acetyloxy)-1-azetidinyl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-1,4-dihydro-4-oxo-, ethyl ester
CAS Number:
1788054-85-2
Molecular Formula:
C22H19F3N4O5
Molecular Weight:
476.4053
IUPAC Name:
ethyl 7-(3-acetyloxyazetidin-1-yl)-1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
InChI:
InChI=1S/C22H19F3N4O5/c1-3-33-22(32)13-9-29(21-16(25)5-15(24)20(26)27-21)17-6-18(14(23)4-12(17)19(13)31)28-7-11(8-28)34-10(2)30/h4-6,9,11H,3,7-8H2,1-2H3,(H2,26,27)
InChI Key:
CCKJTRKQNIVKBK-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cn(c2nc(N)c(cc2F)F)c2c(c1=O)cc(c(c2)N1CC(C1)OC(=O)C)F
Properties
Complexity:
854
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
476.131g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
476.412g/mol
Monoisotopic Mass:
476.131g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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