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

C18H20FN3O5 — CID 170454307

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

7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 170454307) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is 7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-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-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 170454307
• Molecular Formula: C18H20FN3O5
• Molecular Weight: 377.37 g/mol
• Exact Mass: 377.14
• IUPAC Name: 7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC1COc2c(N3CCN(C)CC3O)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C18H20FN3O5/c1-9-8-27-17-14-10(16(24)11(18(25)26)6-22(9)14)5-12(19)15(17)21-4-3-20(2)7-13(21)23/h5-6,9,13,23H,3-4,7-8H2,1-2H3,(H,25,26)
• InChIKey: CECAYCRDVYFPSI-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 95.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.37
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-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-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 170454307) is 7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-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-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-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-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1COc2c(N3CCN(C)CC3O)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is CECAYCRDVYFPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5/c1-9-8-27-17-14-10(16(24)11(18(25)26)6-22(9)14)5-12(19)15(17)21-4-3-20(2)7-13(21)23/h5-6,9,13,23H,3-4,7-8H2,1-2H3,(H,25,26).

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

7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 170454307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).