1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid

C18H14F5N3O4 — CID 10455418

IUPAC1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CC(NC(=O)C(F)(F)F)C3)c(F)cc2c1=O
InChIInChI=1S/C18H14F5N3O4/c19-11-3-9-13(26(8-1-2-8)6-10(15(9)27)16(28)29)12(20)14(11)25-4-7(5-25)24-17(30)18(21,22)23/h3,6-8H,1-2,4-5H2,(H,24,30)(H,28,29)
InChIKeyXLSOBHZKVGRGPX-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.18
Rot. Bonds4

About 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 10455418) has the molecular formula C18H14F5N3O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
PubChem CID10455418
Molecular FormulaC18H14F5N3O4
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CC(NC(=O)C(F)(F)F)C3)c(F)cc2c1=O
InChIInChI=1S/C18H14F5N3O4/c19-11-3-9-13(26(8-1-2-8)6-10(15(9)27)16(28)29)12(20)14(11)25-4-7(5-25)24-17(30)18(21,22)23/h3,6-8H,1-2,4-5H2,(H,24,30)(H,28,29)
InChIKeyXLSOBHZKVGRGPX-UHFFFAOYSA-N
XLogP2.18
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11797495
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10479316
7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 57282807
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67837321
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid
CID 139645936
7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 57324823
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 54172757
1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54187244
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid (CID 10455418) is 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(NC(=O)C(F)(F)F)C3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is XLSOBHZKVGRGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O4/c19-11-3-9-13(26(8-1-2-8)6-10(15(9)27)16(28)29)12(20)14(11)25-4-7(5-25)24-17(30)18(21,22)23/h3,6-8H,1-2,4-5H2,(H,24,30)(H,28,29).
What are the key properties of 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid?
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 431.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 10455418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).