(2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C19H20FN3O3S — CID 22850459

About (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 22850459) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 22850459
• Molecular Formula: C19H20FN3O3S
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.12
• IUPAC Name: (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1CSc2c(N3CC(N)C4(CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C19H20FN3O3S/c1-9-7-27-17-14-10(16(24)11(18(25)26)5-23(9)14)4-12(20)15(17)22-6-13(21)19(8-22)2-3-19/h4-5,9,13H,2-3,6-8,21H2,1H3,(H,25,26)/t9-,13?/m0/s1
• InChIKey: NYSLUVDKOPLSKS-LLTODGECSA-N
• XLogP: 2.43
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 22850459) is (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1CSc2c(N3CC(N)C4(CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is NYSLUVDKOPLSKS-LLTODGECSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-9-7-27-17-14-10(16(24)11(18(25)26)5-23(9)14)4-12(20)15(17)22-6-13(21)19(8-22)2-3-19/h4-5,9,13H,2-3,6-8,21H2,1H3,(H,25,26)/t9-,13?/m0/s1.

What are the key properties of (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 22850459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).