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

C21H21FN4O5S — CID 157142777

IUPAC6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCOCCCCC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1
InChIInChI=1S/C21H21FN4O5S/c1-31-6-3-2-4-16(27)12-9-25(10-12)19-15(22)8-13-17(28)14(20(29)30)11-26(18(13)24-19)21-23-5-7-32-21/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,29,30)
InChIKeyAKJITIGBSMTPDE-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.50
Rot. Bonds9

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

6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 157142777) has the molecular formula C21H21FN4O5S and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID157142777
Molecular FormulaC21H21FN4O5S
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC Name6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCOCCCCC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1
InChIInChI=1S/C21H21FN4O5S/c1-31-6-3-2-4-16(27)12-9-25(10-12)19-15(22)8-13-17(28)14(20(29)30)11-26(18(13)24-19)21-23-5-7-32-21/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,29,30)
InChIKeyAKJITIGBSMTPDE-UHFFFAOYSA-N
XLogP2.50
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-7-[3-[2-(5-methoxy-2-pyridinyl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 159104114
6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 160809221
7-[3-[2-[1-(ethoxymethyl)cyclopropyl]acetyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 147221876
6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434794
6-fluoro-7-[3-[2-(5-hydroxy-2-pyridinyl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 161162903
7-[3-(dimethylaminooxy)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435116
6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
CID 142434742
7-[3-(ethoxyamino)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434459
6-fluoro-7-[3-[2-(5-methyl-1-propylpyrazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 160506628
6-fluoro-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435526
7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 162141297
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 45262555

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 157142777) is 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is COCCCCC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1.
What is the InChIKey of 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is AKJITIGBSMTPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S/c1-31-6-3-2-4-16(27)12-9-25(10-12)19-15(22)8-13-17(28)14(20(29)30)11-26(18(13)24-19)21-23-5-7-32-21/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,29,30).
What are the key properties of 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 157142777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).