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

C20H18F5N3O4 — CID 10479316

IUPAC1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC1(CNC(=O)C(F)(F)F)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C20H18F5N3O4/c1-19(6-26-18(32)20(23,24)25)7-27(8-19)15-12(21)4-10-14(13(15)22)28(9-2-3-9)5-11(16(10)29)17(30)31/h4-5,9H,2-3,6-8H2,1H3,(H,26,32)(H,30,31)
InChIKeyXOMWMRGJYMHAON-UHFFFAOYSA-N
MW459.37 g/mol
LogP2.82
Rot. Bonds5

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

1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10479316) has the molecular formula C20H18F5N3O4 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID10479316
Molecular FormulaC20H18F5N3O4
Molecular Weight459.37 g/mol
Exact Mass459.12
IUPAC Name1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC1(CNC(=O)C(F)(F)F)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C20H18F5N3O4/c1-19(6-26-18(32)20(23,24)25)7-27(8-19)15-12(21)4-10-14(13(15)22)28(9-2-3-9)5-11(16(10)29)17(30)31/h4-5,9H,2-3,6-8H2,1H3,(H,26,32)(H,30,31)
InChIKeyXOMWMRGJYMHAON-UHFFFAOYSA-N
XLogP2.82
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
[1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide
CID 10029612
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-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19382235
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 70204380
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
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22879472
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
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
1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417097

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CC1(CNC(=O)C(F)(F)F)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XOMWMRGJYMHAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O4/c1-19(6-26-18(32)20(23,24)25)7-27(8-19)15-12(21)4-10-14(13(15)22)28(9-2-3-9)5-11(16(10)29)17(30)31/h4-5,9H,2-3,6-8H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 459.37 g/mol, XLogP of 2.82, 5 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-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10479316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).