[2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate

C32H43F2N3O4 — CID 143618687

About [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate

[2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate (PubChem CID 143618687) has the molecular formula C32H43F2N3O4 and a molecular weight of 571.71 g/mol. Its IUPAC name is [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate
• PubChem CID: 143618687
• Molecular Formula: C32H43F2N3O4
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.32
• IUPAC Name: [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate
• SMILES: CC(=O)OC1CCOC(N2C/C=C(F)\C=C/C/C(CC3CCCN3C(=O)C(N)C(C)(C)C)=C\2c2ccc(F)cc2)C1
• InChI: InChI=1S/C32H43F2N3O4/c1-21(38)41-27-15-18-40-28(20-27)37-17-14-24(33)8-5-7-23(29(37)22-10-12-25(34)13-11-22)19-26-9-6-16-36(26)31(39)30(35)32(2,3)4/h5,8,10-14,26-28,30H,6-7,9,15-20,35H2,1-4H3/b8-5-,24-14+,29-23+
• InChIKey: XMZGZUOLWKANSN-AVZCIQJDSA-N
• XLogP: 5.47
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate?

The IUPAC name of [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate (CID 143618687) is [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate.

What is the SMILES notation for [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate?

The canonical SMILES for [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate is CC(=O)OC1CCOC(N2C/C=C(F)\C=C/C/C(CC3CCCN3C(=O)C(N)C(C)(C)C)=C\2c2ccc(F)cc2)C1.

What is the InChIKey of [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate?

The InChIKey is XMZGZUOLWKANSN-AVZCIQJDSA-N. The full InChI is InChI=1S/C32H43F2N3O4/c1-21(38)41-27-15-18-40-28(20-27)37-17-14-24(33)8-5-7-23(29(37)22-10-12-25(34)13-11-22)19-26-9-6-16-36(26)31(39)30(35)32(2,3)4/h5,8,10-14,26-28,30H,6-7,9,15-20,35H2,1-4H3/b8-5-,24-14+,29-23+.

What are the key properties of [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate?

[2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate has a molecular weight of 571.71 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3E,5Z,8E)-8-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]-4-fluoro-9-(4-fluorophenyl)-2,7-dihydroazonin-1-yl]oxan-4-yl] acetate is sourced from PubChem (CID 143618687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).