8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H20F3N3O3 — CID 19805040

IUPAC8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2F)c2c(C3CC3)c(N3CC4CC3CN4)c(F)cc2c1=O
InChIInChI=1S/C24H20F3N3O3/c25-12-3-4-19(17(26)5-12)30-10-16(24(32)33)23(31)15-7-18(27)22(20(21(15)30)11-1-2-11)29-9-13-6-14(29)8-28-13/h3-5,7,10-11,13-14,28H,1-2,6,8-9H2,(H,32,33)
InChIKeyUETDWUGOMJERBF-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.53
Rot. Bonds4

About 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19805040) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID19805040
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2F)c2c(C3CC3)c(N3CC4CC3CN4)c(F)cc2c1=O
InChIInChI=1S/C24H20F3N3O3/c25-12-3-4-19(17(26)5-12)30-10-16(24(32)33)23(31)15-7-18(27)22(20(21(15)30)11-1-2-11)29-9-13-6-14(29)8-28-13/h3-5,7,10-11,13-14,28H,1-2,6,8-9H2,(H,32,33)
InChIKeyUETDWUGOMJERBF-UHFFFAOYSA-N
XLogP3.53
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69019901
1-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 75106410
7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 69021350
8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10007283
8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22417208
1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19805013
1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 170455949
1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 19374421

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 19805040) is 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2F)c2c(C3CC3)c(N3CC4CC3CN4)c(F)cc2c1=O.
What is the InChIKey of 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UETDWUGOMJERBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-12-3-4-19(17(26)5-12)30-10-16(24(32)33)23(31)15-7-18(27)22(20(21(15)30)11-1-2-11)29-9-13-6-14(29)8-28-13/h3-5,7,10-11,13-14,28H,1-2,6,8-9H2,(H,32,33).
What are the key properties of 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19805040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).