gallium tris((2S)-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-carboxylate)

C54H57F3GaN9O12 — CID 51038726

About gallium tris((2S)-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-carboxylate)

gallium tris((2S)-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-carboxylate) (PubChem CID 51038726) has the molecular formula C54H57F3GaN9O12 and a molecular weight of 1150.82 g/mol. Its IUPAC name is gallium tris((2S)-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-carboxylate).

Molecular Properties

• Compound Name: gallium tris((2S)-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-carboxylate)
• PubChem CID: 51038726
• Molecular Formula: C54H57F3GaN9O12
• Molecular Weight: 1150.82 g/mol
• Exact Mass: 1149.33
• IUPAC Name: gallium tris((2S)-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-carboxylate)
• SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Ga+3]
• InChI: InChI=1S/3C18H20FN3O4.Ga/c3*1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h3*7-8,10H,3-6,9H2,1-2H3,(H,24,25);/q;;;+3/p-3/t3*10-;/m000./s1
• InChIKey: CIGVHPCYWOUKFK-JLBPHCGCSA-K
• XLogP: 0.25
• TPSA: 233.52 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.82
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of gallium tris((2S)-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-carboxylate)?

The IUPAC name of gallium tris((2S)-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-carboxylate) (CID 51038726) is gallium tris((2S)-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-carboxylate).

What is the SMILES notation for gallium tris((2S)-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-carboxylate)?

The canonical SMILES for gallium tris((2S)-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-carboxylate) is C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Ga+3].

What is the InChIKey of gallium tris((2S)-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-carboxylate)?

The InChIKey is CIGVHPCYWOUKFK-JLBPHCGCSA-K. The full InChI is InChI=1S/3C18H20FN3O4.Ga/c3*1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h3*7-8,10H,3-6,9H2,1-2H3,(H,24,25);/q;;;+3/p-3/t3*10-;/m000./s1.

What are the key properties of gallium tris((2S)-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-carboxylate)?

gallium tris((2S)-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-carboxylate) has a molecular weight of 1150.82 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for gallium tris((2S)-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-carboxylate) is sourced from PubChem (CID 51038726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).