gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)

C48H42F3GaN6O12 — CID 51037624

About gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)

gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate) (PubChem CID 51037624) has the molecular formula C48H42F3GaN6O12 and a molecular weight of 1021.61 g/mol. Its IUPAC name is gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)
• PubChem CID: 51037624
• Molecular Formula: C48H42F3GaN6O12
• Molecular Weight: 1021.61 g/mol
• Exact Mass: 1020.21
• IUPAC Name: gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Ga+3]
• InChI: InChI=1S/3C16H15FN2O4.Ga/c3*1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22;/h3*4-5,7H,2-3,6,18H2,1H3,(H,21,22);/q;;;+3/p-3/t3*7-;/m000./s1
• InChIKey: PJDVUYOOWPPHRD-PCBFIGTISA-K
• XLogP: 0.84
• TPSA: 292.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.61
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate) (CID 51037624) is gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Ga+3].

What is the InChIKey of gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)?

The InChIKey is PJDVUYOOWPPHRD-PCBFIGTISA-K. The full InChI is InChI=1S/3C16H15FN2O4.Ga/c3*1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22;/h3*4-5,7H,2-3,6,18H2,1H3,(H,21,22);/q;;;+3/p-3/t3*7-;/m000./s1.

What are the key properties of gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)?

gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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 1021.61 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-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 51037624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).