[3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate

C24H24F3N5O6 — CID 162328146

About [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate

[3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 162328146) has the molecular formula C24H24F3N5O6 and a molecular weight of 535.48 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate
• PubChem CID: 162328146
• Molecular Formula: C24H24F3N5O6
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.17
• IUPAC Name: [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate
• SMILES: COc1ccc(C23Cn4cc(C[NH3+])cc4C(=O)N2CCN3C(=O)c2conc2C)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H23N5O4.C2HF3O2/c1-14-18(12-31-24-14)20(28)26-7-8-27-21(29)19-9-15(10-23)11-25(19)13-22(26,27)16-3-5-17(30-2)6-4-16;3-2(4,5)1(6)7/h3-6,9,11-12H,7-8,10,13,23H2,1-2H3;(H,6,7)
• InChIKey: NVNSVEXBANLGFA-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 148.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate (CID 162328146) is [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate is COc1ccc(C23Cn4cc(C[NH3+])cc4C(=O)N2CCN3C(=O)c2conc2C)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate?

The InChIKey is NVNSVEXBANLGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4.C2HF3O2/c1-14-18(12-31-24-14)20(28)26-7-8-27-21(29)19-9-15(10-23)11-25(19)13-22(26,27)16-3-5-17(30-2)6-4-16;3-2(4,5)1(6)7/h3-6,9,11-12H,7-8,10,13,23H2,1-2H3;(H,6,7).

What are the key properties of [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate?

[3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 535.48 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-8-oxo-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-11-yl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162328146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).