N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide

C32H32F2N4O7S — CID 87529978

About N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide

N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide (PubChem CID 87529978) has the molecular formula C32H32F2N4O7S and a molecular weight of 654.69 g/mol. Its IUPAC name is N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
• PubChem CID: 87529978
• Molecular Formula: C32H32F2N4O7S
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.20
• IUPAC Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccccc4F)cc3F)ccnc2cc1OCC(O)CN1CCOCC1
• InChI: InChI=1S/C32H32F2N4O7S/c1-42-29-16-23-26(17-30(29)44-19-22(39)18-37-10-12-43-13-11-37)35-9-8-27(23)45-28-7-6-21(15-25(28)34)38(46)32(41)36-31(40)14-20-4-2-3-5-24(20)33/h2-9,15-17,22,39,46H,10-14,18-19H2,1H3,(H,36,40,41)
• InChIKey: TZCCTQJPDLBMIE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 122.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide (CID 87529978) is N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccccc4F)cc3F)ccnc2cc1OCC(O)CN1CCOCC1.

What is the InChIKey of N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?

The InChIKey is TZCCTQJPDLBMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O7S/c1-42-29-16-23-26(17-30(29)44-19-22(39)18-37-10-12-43-13-11-37)35-9-8-27(23)45-28-7-6-21(15-25(28)34)38(46)32(41)36-31(40)14-20-4-2-3-5-24(20)33/h2-9,15-17,22,39,46H,10-14,18-19H2,1H3,(H,36,40,41).

What are the key properties of N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?

N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 654.69 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 87529978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).