7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid

C18H20FN3O5 — CID 67919807

IUPAC7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid
SMILESCON1c2cc(N3CCN4CCC3CC4)c(F)cc2C(=O)C(=O)C1C(=O)O
InChIInChI=1S/C18H20FN3O5/c1-27-22-13-9-14(21-7-6-20-4-2-10(21)3-5-20)12(19)8-11(13)16(23)17(24)15(22)18(25)26/h8-10,15H,2-7H2,1H3,(H,25,26)
InChIKeyIOQAMNNLYLCFPI-UHFFFAOYSA-N
MW377.37 g/mol
LogP0.70
Rot. Bonds3

About 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid

7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid (PubChem CID 67919807) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid
PubChem CID67919807
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid
SMILESCON1c2cc(N3CCN4CCC3CC4)c(F)cc2C(=O)C(=O)C1C(=O)O
InChIInChI=1S/C18H20FN3O5/c1-27-22-13-9-14(21-7-6-20-4-2-10(21)3-5-20)12(19)8-11(13)16(23)17(24)15(22)18(25)26/h8-10,15H,2-7H2,1H3,(H,25,26)
InChIKeyIOQAMNNLYLCFPI-UHFFFAOYSA-N
XLogP0.70
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid
CID 171127167
1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
CID 67847462
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
CID 45358938
4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane
CID 155745766
7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one
CID 142694868
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 16638701
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
6-fluoro-2,4-dioxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 71440472

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The IUPAC name of 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid (CID 67919807) is 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid is CON1c2cc(N3CCN4CCC3CC4)c(F)cc2C(=O)C(=O)C1C(=O)O.
What is the InChIKey of 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The InChIKey is IOQAMNNLYLCFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5/c1-27-22-13-9-14(21-7-6-20-4-2-10(21)3-5-20)12(19)8-11(13)16(23)17(24)15(22)18(25)26/h8-10,15H,2-7H2,1H3,(H,25,26).
What are the key properties of 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid?
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 67919807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).