7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

C20H17F2N3O3 — CID 10430164

IUPAC7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1
InChIInChI=1S/C20H17F2N3O3/c1-20(23)9-24(10-20)17-7-16-13(6-15(17)22)18(26)14(19(27)28)8-25(16)12-4-2-11(21)3-5-12/h2-8H,9-10,23H2,1H3,(H,27,28)
InChIKeyYNOXZFMMWKSQMB-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.50
Rot. Bonds3

About 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 10430164) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID10430164
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1
InChIInChI=1S/C20H17F2N3O3/c1-20(23)9-24(10-20)17-7-16-13(6-15(17)22)18(26)14(19(27)28)8-25(16)12-4-2-11(21)3-5-12/h2-8H,9-10,23H2,1H3,(H,27,28)
InChIKeyYNOXZFMMWKSQMB-UHFFFAOYSA-N
XLogP2.50
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10472868
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
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14230010
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 15140279
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
6-fluoro-1-(4-fluorophenyl)-7-[3-[(4-methoxyphenyl)methylideneamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14230019
6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141343138
7-[4-[4-(3,5-dichlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 141343162
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (CID 10430164) is 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1.
What is the InChIKey of 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YNOXZFMMWKSQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-20(23)9-24(10-20)17-7-16-13(6-15(17)22)18(26)14(19(27)28)8-25(16)12-4-2-11(21)3-5-12/h2-8H,9-10,23H2,1H3,(H,27,28).
What are the key properties of 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10430164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).