7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C20H18FN5O4 — CID 142486670

About 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 142486670) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 142486670
• Molecular Formula: C20H18FN5O4
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.13
• IUPAC Name: 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: O=C(O)c1cn2c3c(c(N4CCN(c5ccncn5)CC4)c(F)cc3c1=O)OCC2
• InChI: InChI=1S/C20H18FN5O4/c21-14-9-12-16-19(30-8-7-26(16)10-13(18(12)27)20(28)29)17(14)25-5-3-24(4-6-25)15-1-2-22-11-23-15/h1-2,9-11H,3-8H2,(H,28,29)
• InChIKey: SJOOXFAVJHBDAO-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.39
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 142486670) is 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is O=C(O)c1cn2c3c(c(N4CCN(c5ccncn5)CC4)c(F)cc3c1=O)OCC2.

What is the InChIKey of 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is SJOOXFAVJHBDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4/c21-14-9-12-16-19(30-8-7-26(16)10-13(18(12)27)20(28)29)17(14)25-5-3-24(4-6-25)15-1-2-22-11-23-15/h1-2,9-11H,3-8H2,(H,28,29).

What are the key properties of 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 411.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 142486670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).