2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C32H27FN4O4S — CID 146468889

About 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 146468889) has the molecular formula C32H27FN4O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 146468889
• Molecular Formula: C32H27FN4O4S
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.17
• IUPAC Name: 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2c(C#Cc3ccc(CN4CCOCC4)cc3)cccc2C1=O
• InChI: InChI=1S/C32H27FN4O4S/c33-24-10-11-28(38)26(18-24)29(30(39)35-32-34-12-17-42-32)37-20-27-23(2-1-3-25(27)31(37)40)9-8-21-4-6-22(7-5-21)19-36-13-15-41-16-14-36/h1-7,10-12,17-18,29,38H,13-16,19-20H2,(H,34,35,39)
• InChIKey: UUQCKINBYSJEMG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 146468889) is 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2c(C#Cc3ccc(CN4CCOCC4)cc3)cccc2C1=O.

What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is UUQCKINBYSJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O4S/c33-24-10-11-28(38)26(18-24)29(30(39)35-32-34-12-17-42-32)37-20-27-23(2-1-3-25(27)31(37)40)9-8-21-4-6-22(7-5-21)19-36-13-15-41-16-14-36/h1-7,10-12,17-18,29,38H,13-16,19-20H2,(H,34,35,39).

What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 582.66 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[7-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 146468889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).