7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H23FN4O5 — CID 77258034

IUPAC7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CC4CN5)nc32)cc(OC)c1
InChIInChI=1S/C23H23FN4O5/c1-32-15-3-12(4-16(6-15)33-2)9-27-11-18(23(30)31)20(29)17-7-19(24)22(26-21(17)27)28-10-13-5-14(28)8-25-13/h3-4,6-7,11,13-14,25H,5,8-10H2,1-2H3,(H,30,31)
InChIKeySXSPSDJDEVVHLX-UHFFFAOYSA-N
MW454.46 g/mol
LogP1.85
Rot. Bonds6

About 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 77258034) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID77258034
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CC4CN5)nc32)cc(OC)c1
InChIInChI=1S/C23H23FN4O5/c1-32-15-3-12(4-16(6-15)33-2)9-27-11-18(23(30)31)20(29)17-7-19(24)22(26-21(17)27)28-10-13-5-14(28)8-25-13/h3-4,6-7,11,13-14,25H,5,8-10H2,1-2H3,(H,30,31)
InChIKeySXSPSDJDEVVHLX-UHFFFAOYSA-N
XLogP1.85
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1-(pyridin-3-ylmethyl)-1,8-naphthyridine-3-carboxylic acid
CID 77257861
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(2-methoxyphenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275247
1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275133
1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 73082324
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(5-methylpyrazin-2-yl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67274844
7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid
CID 77257932
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(2-methylsulfanylphenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275956
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
1-tert-butyl-7-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14612516
1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11843542
(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
CID 69030578
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 77258034) is 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1cc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CC4CN5)nc32)cc(OC)c1.
What is the InChIKey of 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is SXSPSDJDEVVHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-32-15-3-12(4-16(6-15)33-2)9-27-11-18(23(30)31)20(29)17-7-19(24)22(26-21(17)27)28-10-13-5-14(28)8-25-13/h3-4,6-7,11,13-14,25H,5,8-10H2,1-2H3,(H,30,31).
What are the key properties of 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 77258034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).