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

C20H19FN6O3 — CID 67274844

About 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

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 (PubChem CID 67274844) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67274844
• Molecular Formula: C20H19FN6O3
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.15
• IUPAC Name: 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
• SMILES: Cc1cnc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)cn1
• InChI: InChI=1S/C20H19FN6O3/c1-10-4-23-12(5-22-10)7-26-9-15(20(29)30)17(28)14-3-16(21)19(25-18(14)26)27-8-11-2-13(27)6-24-11/h3-5,9,11,13,24H,2,6-8H2,1H3,(H,29,30)/t11-,13-/m0/s1
• InChIKey: CATJSRAHJLZCDZ-AAEUAGOBSA-N
• XLogP: 0.93
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cnc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)cn1.

What is the InChIKey of 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?

The InChIKey is CATJSRAHJLZCDZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-10-4-23-12(5-22-10)7-26-9-15(20(29)30)17(28)14-3-16(21)19(25-18(14)26)27-8-11-2-13(27)6-24-11/h3-5,9,11,13,24H,2,6-8H2,1H3,(H,29,30)/t11-,13-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 410.41 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67274844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).