CAS 114676-82-3 | 3-Quinolinecarboxylic acid, 7-(4-amino-2-methyl-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, monohydrochloride, (2S-trans)- (9CI) | CAS Number 114676-82-3

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114676-82-3 | 3-Quinolinecarboxylic acid, 7-(4-amino-2-methyl-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, monohydrochloride, (2S-trans)- (9CI)

CAS No: 114676-82-3 Catalog No: AG000F0W MDL No:

Product Description

Catalog Number:

AG000F0W

Chemical Name:

3-Quinolinecarboxylic acid, 7-(4-amino-2-methyl-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, monohydrochloride, (2S-trans)- (9CI)

CAS Number:

114676-82-3

Molecular Formula:

C21H19ClF3N3O3

Molecular Weight:

453.8421

IUPAC Name:

7-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

InChI:

InChI=1S/C21H18F3N3O3/c1-10-4-12(25)8-26(10)19-7-18-13(6-16(19)24)20(28)14(21(29)30)9-27(18)17-3-2-11(22)5-15(17)23/h2-3,5-7,9-10,12H,4,8,25H2,1H3,(H,29,30)/t10-,12-/m0/s1

InChI Key:

CQSCBORSOIETFL-JQWIXIFHSA-N

SMILES:

N[C@H]1C[C@@H](N(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F)C.Cl

Properties

Complexity:

736

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

417.13g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

417.388g/mol

Monoisotopic Mass:

417.13g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

86.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.4

Literature

Title	Journal
The 2-pyridone antibacterial agents: bacterial topoisomerase inhibitors.	Medicinal research reviews 20000701
In-vitro activity of quinolones and macrolides against mycobacteria.	The Journal of antimicrobial chemotherapy 19940901