6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C22H16FN5O4S — CID 142435095

IUPAC6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ncns2)c2nc(N3CC(C(=O)Cc4ccccc4)C3)c(F)cc2c1=O
InChIInChI=1S/C22H16FN5O4S/c23-16-7-14-18(30)15(21(31)32)10-28(22-24-11-25-33-22)19(14)26-20(16)27-8-13(9-27)17(29)6-12-4-2-1-3-5-12/h1-5,7,10-11,13H,6,8-9H2,(H,31,32)
InChIKeyWBBPLUPMULSMPR-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.32
Rot. Bonds6

About 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142435095) has the molecular formula C22H16FN5O4S and a molecular weight of 465.47 g/mol. Its IUPAC name is 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID142435095
Molecular FormulaC22H16FN5O4S
Molecular Weight465.47 g/mol
Exact Mass465.09
IUPAC Name6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ncns2)c2nc(N3CC(C(=O)Cc4ccccc4)C3)c(F)cc2c1=O
InChIInChI=1S/C22H16FN5O4S/c23-16-7-14-18(30)15(21(31)32)10-28(22-24-11-25-33-22)19(14)26-20(16)27-8-13(9-27)17(29)6-12-4-2-1-3-5-12/h1-5,7,10-11,13H,6,8-9H2,(H,31,32)
InChIKeyWBBPLUPMULSMPR-UHFFFAOYSA-N
XLogP2.32
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(2-fluorophenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-2-methyl-propyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334555
7-[Benzyl(ethyl)amino]-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 178310927
7-Chloro-6-fluoro-1-(1,2,4-thiadiazol-5-yl)-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15229392
1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-7-[3-(4-pyridinyl)-1-pyrrolidinyl]-1,8-naphthyridine-3-carboxylic acid
CID 15231297
7-(1-Benzylpyrrolidin-3-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15636891
6-Fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 19939795
1-(2,4-Difluorophenyl)-6-fluoro-4-oxo-7-(3-pyridin-3-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 19959044
1-Cyclopropyl-6-fluoro-4-oxo-7-(3-pyrimidin-2-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 19959049
1-[[3-(Aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275265
1-(3,5-Difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 134346809
7-Chloro-1-(3-chloro-1,2,4-thiadiazol-5-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 142434431
1-[3-(Dimethylamino)-1,2,4-thiadiazol-5-yl]-7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 142434437

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142435095) is 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(-c2ncns2)c2nc(N3CC(C(=O)Cc4ccccc4)C3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is WBBPLUPMULSMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4S/c23-16-7-14-18(30)15(21(31)32)10-28(22-24-11-25-33-22)19(14)26-20(16)27-8-13(9-27)17(29)6-12-4-2-1-3-5-12/h1-5,7,10-11,13H,6,8-9H2,(H,31,32).
What are the key properties of 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-oxo-7-[3-(2-phenylacetyl)azetidin-1-yl]-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142435095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).