CAS 116162-74-4 | 3-Quinolinecarboxylic acid, 1-(1,1-dimethylethyl)-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)- | CAS Number 116162-74-4

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116162-74-4 | 3-Quinolinecarboxylic acid, 1-(1,1-dimethylethyl)-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-

CAS No: 116162-74-4 Catalog No: AG000BSG MDL No:

Product Description

Catalog Number:

AG000BSG

Chemical Name:

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

CAS Number:

116162-74-4

Molecular Formula:

C18H22FN3O3

Molecular Weight:

347.3840

IUPAC Name:

1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

InChI:

InChI=1S/C18H22FN3O3/c1-18(2,3)22-10-12(17(24)25)16(23)11-8-13(19)15(9-14(11)22)21-6-4-20-5-7-21/h8-10,20H,4-7H2,1-3H3,(H,24,25)

InChI Key:

CTXPWRRGJDHGNC-UHFFFAOYSA-N

SMILES:

Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C(C)(C)C

Properties

Complexity:

581

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

347.165g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

347.39g/mol

Monoisotopic Mass:

347.165g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.4

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
Structure-activity relationships of the quinolone antibacterials against mycobacteria: effect of structural changes at N-1 and C-7.	Journal of medicinal chemistry 19960202
Fluoronaphthyridines and -quinolones as antibacterial agents. 3. Synthesis and structure-activity relationships of new 1-(1,1-dimethyl-2-fluoroethyl), 1-[1-methyl-1-(fluoromethyl)-2-fluoroethyl], and 1-[1,1-(difluoromethyl)-2-fluoroethyl] substituted derivatives.	Journal of medicinal chemistry 19910101
Fluoronaphthyridines and quinolones as antibacterial agents. 2. Synthesis and structure-activity relationships of new 1-tert-butyl 7-substituted derivatives.	Journal of medicinal chemistry 19900501