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182869-13-2 | 3-Quinolinecarboxylic acid, 1-(2,4-difluorophenyl)-6,8-difluoro-1,4-dihydro-7-[3-[(methylamino)methyl]-1-pyrrolidinyl]-4-oxo-
CAS No: 182869-13-2 Catalog No: AG002479 MDL No:
Product Description
Catalog Number:
AG002479
Chemical Name:
3-Quinolinecarboxylic acid, 1-(2,4-difluorophenyl)-6,8-difluoro-1,4-dihydro-7-[3-[(methylamino)methyl]-1-pyrrolidinyl]-4-oxo-
CAS Number:
182869-13-2
Molecular Formula:
C22H19F4N3O3
Molecular Weight:
449.3982
IUPAC Name:
1-(2,4-difluorophenyl)-6,8-difluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
InChI:
InChI=1S/C22H19F4N3O3/c1-27-8-11-4-5-28(9-11)20-16(25)7-13-19(18(20)26)29(10-14(21(13)30)22(31)32)17-3-2-12(23)6-15(17)24/h2-3,6-7,10-11,27H,4-5,8-9H2,1H3,(H,31,32)
InChI Key:
UIFMSMUUUBZDDX-UHFFFAOYSA-N
SMILES:
CNCC1CCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)c1ccc(cc1F)F
Properties
Complexity:
769
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.136g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
449.406g/mol
Monoisotopic Mass:
449.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of quinolone agents against mycobacteria: effect of structural modifications at the 8 position. | Antimicrobial agents and chemotherapy 19961001 |
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