2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide

C23H22F2N4O8 — CID 155303426

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide (PubChem CID 155303426) has the molecular formula C23H22F2N4O8 and a molecular weight of 520.45 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide
• PubChem CID: 155303426
• Molecular Formula: C23H22F2N4O8
• Molecular Weight: 520.45 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide
• SMILES: COc1ncc(OCC(=O)NC2=C3CC(NC(=O)COc4ccc5c(c4)OC(F)(F)O5)(C3)[C@@H](O)C2)cn1
• InChI: InChI=1S/C23H22F2N4O8/c1-33-21-26-8-14(9-27-21)35-10-19(31)28-15-5-18(30)22(6-12(15)7-22)29-20(32)11-34-13-2-3-16-17(4-13)37-23(24,25)36-16/h2-4,8-9,18,30H,5-7,10-11H2,1H3,(H,28,31)(H,29,32)/t18-/m0/s1
• InChIKey: LVFBTJVTLWXTID-SFHVURJKSA-N
• XLogP: 1.05
• TPSA: 150.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide?

The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide (CID 155303426) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide.

What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide?

The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide is COc1ncc(OCC(=O)NC2=C3CC(NC(=O)COc4ccc5c(c4)OC(F)(F)O5)(C3)[C@@H](O)C2)cn1.

What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide?

The InChIKey is LVFBTJVTLWXTID-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22F2N4O8/c1-33-21-26-8-14(9-27-21)35-10-19(31)28-15-5-18(30)22(6-12(15)7-22)29-20(32)11-34-13-2-3-16-17(4-13)37-23(24,25)36-16/h2-4,8-9,18,30H,5-7,10-11H2,1H3,(H,28,31)(H,29,32)/t18-/m0/s1.

What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide?

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide has a molecular weight of 520.45 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(2S)-2-hydroxy-4-[[2-(2-methoxypyrimidin-5-yl)oxyacetyl]amino]-1-bicyclo[3.1.1]hept-4-enyl]acetamide is sourced from PubChem (CID 155303426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).