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

C20H26CaFN3O6 — CID 173158125

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

calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride (PubChem CID 173158125) has the molecular formula C20H26CaFN3O6 and a molecular weight of 463.52 g/mol. Its IUPAC name is calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride.

Molecular Properties

• Compound Name: calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride
• PubChem CID: 173158125
• Molecular Formula: C20H26CaFN3O6
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.14
• IUPAC Name: calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride
• SMILES: CC(=O)O.CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C18H20FN3O4.C2H4O2.Ca.2H/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;1-2(3)4;;;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H3,(H,3,4);;;/q;;+2;2*-1
• InChIKey: OPHUKTBKUHSGMO-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride (CID 173158125) is calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride.

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

The canonical SMILES for calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride is CC(=O)O.CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.[Ca+2].[H-].[H-].

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

The InChIKey is OPHUKTBKUHSGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4.C2H4O2.Ca.2H/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;1-2(3)4;;;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H3,(H,3,4);;;/q;;+2;2*-1.

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

calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride has a molecular weight of 463.52 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride is sourced from PubChem (CID 173158125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).