2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione

C26H20FN3O7 — CID 92847849

About 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione

2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 92847849) has the molecular formula C26H20FN3O7 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• PubChem CID: 92847849
• Molecular Formula: C26H20FN3O7
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.13
• IUPAC Name: 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• SMILES: COc1ccc(OC)c([C@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1
• InChI: InChI=1S/C26H20FN3O7/c1-13-4-5-14(11-20(13)27)28-22(19-12-16(36-2)7-9-21(19)37-3)23(26(28)33)29-24(31)17-8-6-15(30(34)35)10-18(17)25(29)32/h4-12,22-23H,1-3H3/t22-,23+/m0/s1
• InChIKey: YRPWNPMRBSVHKS-XZOQPEGZSA-N
• XLogP: 3.81
• TPSA: 119.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (CID 92847849) is 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is COc1ccc(OC)c([C@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1.

What is the InChIKey of 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The InChIKey is YRPWNPMRBSVHKS-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H20FN3O7/c1-13-4-5-14(11-20(13)27)28-22(19-12-16(36-2)7-9-21(19)37-3)23(26(28)33)29-24(31)17-8-6-15(30(34)35)10-18(17)25(29)32/h4-12,22-23H,1-3H3/t22-,23+/m0/s1.

What are the key properties of 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 505.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 92847849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).