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

C19H23FN4O3 — CID 14612516

IUPAC1-tert-butyl-7-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CC[C@H]3CN4)nc21
InChIInChI=1S/C19H23FN4O3/c1-19(2,3)24-9-13(18(26)27)15(25)12-6-14(20)17(22-16(12)24)23-8-10-4-5-11(23)7-21-10/h6,9-11,21H,4-5,7-8H2,1-3H3,(H,26,27)/t10-,11-/m0/s1
InChIKeyHDNJXFOLHCGNSR-QWRGUYRKSA-N
MW374.42 g/mol
LogP1.93
Rot. Bonds2

About 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

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 (PubChem CID 14612516) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-tert-butyl-7-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID14612516
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name1-tert-butyl-7-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CC[C@H]3CN4)nc21
InChIInChI=1S/C19H23FN4O3/c1-19(2,3)24-9-13(18(26)27)15(25)12-6-14(20)17(22-16(12)24)23-8-10-4-5-11(23)7-21-10/h6,9-11,21H,4-5,7-8H2,1-3H3,(H,26,27)/t10-,11-/m0/s1
InChIKeyHDNJXFOLHCGNSR-QWRGUYRKSA-N
XLogP1.93
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(3-amino-2-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15189052
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10450409
sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 45028410
1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54204524
1-tert-butyl-6-fluoro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 59439208
7-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54148576
7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862072
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
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CC[C@H]3CN4)nc21.
What is the InChIKey of 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?
The InChIKey is HDNJXFOLHCGNSR-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-19(2,3)24-9-13(18(26)27)15(25)12-6-14(20)17(22-16(12)24)23-8-10-4-5-11(23)7-21-10/h6,9-11,21H,4-5,7-8H2,1-3H3,(H,26,27)/t10-,11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.42 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14612516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).