5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C36H38F3N7O7S — CID 172509026

About 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 172509026) has the molecular formula C36H38F3N7O7S and a molecular weight of 769.80 g/mol. Its IUPAC name is 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 172509026
• Molecular Formula: C36H38F3N7O7S
• Molecular Weight: 769.80 g/mol
• Exact Mass: 769.25
• IUPAC Name: 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCNCCOc5c(-c6csc(N7CCOCC7)n6)ccc(F)c5F)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H38F3N7O7S/c37-24-4-3-21(26-20-54-36(41-26)45-13-16-52-17-14-45)32(31(24)39)53-15-8-40-7-1-2-30(48)44-11-9-43(10-12-44)28-19-23-22(18-25(28)38)34(50)46(35(23)51)27-5-6-29(47)42-33(27)49/h3-4,18-20,27,40H,1-2,5-17H2,(H,42,47,49)
• InChIKey: NMOOVNFWBRXACS-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 153.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.80
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 172509026) is 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCNCCOc5c(-c6csc(N7CCOCC7)n6)ccc(F)c5F)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is NMOOVNFWBRXACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N7O7S/c37-24-4-3-21(26-20-54-36(41-26)45-13-16-52-17-14-45)32(31(24)39)53-15-8-40-7-1-2-30(48)44-11-9-43(10-12-44)28-19-23-22(18-25(28)38)34(50)46(35(23)51)27-5-6-29(47)42-33(27)49/h3-4,18-20,27,40H,1-2,5-17H2,(H,42,47,49).

What are the key properties of 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 769.80 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]butanoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 172509026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).