5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C15H16F2N4O3 — CID 10337186

IUPAC5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(N)C3)c(F)c21
InChIInChI=1S/C15H16F2N4O3/c1-2-20-5-7(15(23)24)14(22)8-11(19)9(16)13(10(17)12(8)20)21-3-6(18)4-21/h5-6H,2-4,18-19H2,1H3,(H,23,24)
InChIKeyOYKTWSPNNDEMOP-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.73
Rot. Bonds3

About 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10337186) has the molecular formula C15H16F2N4O3 and a molecular weight of 338.31 g/mol. Its IUPAC name is 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID10337186
Molecular FormulaC15H16F2N4O3
Molecular Weight338.31 g/mol
Exact Mass338.12
IUPAC Name5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(N)C3)c(F)c21
InChIInChI=1S/C15H16F2N4O3/c1-2-20-5-7(15(23)24)14(22)8-11(19)9(16)13(10(17)12(8)20)21-3-6(18)4-21/h5-6H,2-4,18-19H2,1H3,(H,23,24)
InChIKeyOYKTWSPNNDEMOP-UHFFFAOYSA-N
XLogP0.73
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 167361001
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896583
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626
5-amino-7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10738164
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167361092
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 10337186) is 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(N)C3)c(F)c21.
What is the InChIKey of 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OYKTWSPNNDEMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O3/c1-2-20-5-7(15(23)24)14(22)8-11(19)9(16)13(10(17)12(8)20)21-3-6(18)4-21/h5-6H,2-4,18-19H2,1H3,(H,23,24).
What are the key properties of 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10337186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).