CAS 149092-00-2 | 3-Quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-1-(4-methylphenyl)-4-oxo-7-(1-piperazinyl)- | CAS Number 149092-00-2

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149092-00-2 | 3-Quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-1-(4-methylphenyl)-4-oxo-7-(1-piperazinyl)-

CAS No: 149092-00-2 Catalog No: AG001LD5 MDL No:

Product Description

Catalog Number:

AG001LD5

Chemical Name:

3-Quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-1-(4-methylphenyl)-4-oxo-7-(1-piperazinyl)-

CAS Number:

149092-00-2

Molecular Formula:

C21H20FN3O3

Molecular Weight:

381.4002

IUPAC Name:

6-fluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

InChI:

InChI=1S/C21H20FN3O3/c1-13-2-4-14(5-3-13)25-12-16(21(27)28)20(26)15-10-17(22)19(11-18(15)25)24-8-6-23-7-9-24/h2-5,10-12,23H,6-9H2,1H3,(H,27,28)

InChI Key:

QEFDSJQBPGAMEG-UHFFFAOYSA-N

SMILES:

Cc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F

Properties

Complexity:

641

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

381.149g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

381.407g/mol

Monoisotopic Mass:

381.149g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.5

Literature

Title	Journal
Prediction of quinolone activity against Mycobacterium avium by molecular topology and virtual computational screening.	Antimicrobial agents and chemotherapy 20001001
N-1-tert-butyl-substituted quinolones: in vitro anti-Mycobacterium avium activities and structure-activity relationship studies.	Antimicrobial agents and chemotherapy 19961101
Effect of lipophilicity at N-1 on activity of fluoroquinolones against mycobacteria.	Journal of medicinal chemistry 19950721