7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid

C20H24FN3O6S — CID 46190776

About 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid

7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid (PubChem CID 46190776) has the molecular formula C20H24FN3O6S and a molecular weight of 453.49 g/mol. Its IUPAC name is 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid
• PubChem CID: 46190776
• Molecular Formula: C20H24FN3O6S
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.14
• IUPAC Name: 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid
• SMILES: CC(O)C(=O)O.CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
• InChI: InChI=1S/C17H18FN3O3S.C3H6O3/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;1-2(4)3(5)6/h8-9H,2-7H2,1H3,(H,23,24);2,4H,1H3,(H,5,6)
• InChIKey: NSUBVCKHEUGVOB-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 123.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid?

The IUPAC name of 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid (CID 46190776) is 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid.

What is the SMILES notation for 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid?

The canonical SMILES for 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid is CC(O)C(=O)O.CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1.

What is the InChIKey of 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid?

The InChIKey is NSUBVCKHEUGVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S.C3H6O3/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;1-2(4)3(5)6/h8-9H,2-7H2,1H3,(H,23,24);2,4H,1H3,(H,5,6).

What are the key properties of 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid?

7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid has a molecular weight of 453.49 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 46190776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).