7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

C23H21F2N3O3 — CID 15140279

IUPAC7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCCC3C4)c(F)cc2c1=O
InChIInChI=1S/C23H21F2N3O3/c24-14-3-5-15(6-4-14)28-13-18(23(30)31)22(29)17-10-19(25)21(11-20(17)28)27-9-8-26-7-1-2-16(27)12-26/h3-6,10-11,13,16H,1-2,7-9,12H2,(H,30,31)
InChIKeySPUOYUDSUBQWPK-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.25
Rot. Bonds3

About 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 15140279) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID15140279
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCCC3C4)c(F)cc2c1=O
InChIInChI=1S/C23H21F2N3O3/c24-14-3-5-15(6-4-14)28-13-18(23(30)31)22(29)17-10-19(25)21(11-20(17)28)27-9-8-26-7-1-2-16(27)12-26/h3-6,10-11,13,16H,1-2,7-9,12H2,(H,30,31)
InChIKeySPUOYUDSUBQWPK-UHFFFAOYSA-N
XLogP3.25
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
6-fluoro-1-(4-fluorophenyl)-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 131699068
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164
7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14230010
7-[[(1R,2S)-2-aminocyclopentyl]amino]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 18643683
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
6-fluoro-1-(4-fluorophenyl)-7-[3-[(4-methoxyphenyl)methylideneamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14230019
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70388110
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 156847942
7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 167527168

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (CID 15140279) is 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCCC3C4)c(F)cc2c1=O.
What is the InChIKey of 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SPUOYUDSUBQWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c24-14-3-5-15(6-4-14)28-13-18(23(30)31)22(29)17-10-19(25)21(11-20(17)28)27-9-8-26-7-1-2-16(27)12-26/h3-6,10-11,13,16H,1-2,7-9,12H2,(H,30,31).
What are the key properties of 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 15140279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).