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

C₃₃H₃₅FN₄O₇ — CID 58249344

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

N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide (PubChem CID 58249344) has the molecular formula C₃₃H₃₅FN₄O₇ and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 58249344
• Molecular Formula: C₃₃H₃₅FN₄O₇
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.25
• IUPAC Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4C)cc3F)ccnc2cc1OCC(O)CN1CCOCC1
• InChI: InChI=1S/C33H35FN4O7/c1-21-5-3-4-6-22(21)15-32(40)37-33(41)36-23-7-8-29(26(34)16-23)45-28-9-10-35-27-18-31(30(42-2)17-25(27)28)44-20-24(39)19-38-11-13-43-14-12-38/h3-10,16-18,24,39H,11-15,19-20H2,1-2H3,(H2,36,37,40,41)
• InChIKey: XWASOMNQRBRDKD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 131.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]carbamoyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide (CID 58249344) is N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide.

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

The canonical SMILES for N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide is COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4C)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]carbamoyl]-2-(2-methylphenyl)acetamide?

The InChIKey is XWASOMNQRBRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O7/c1-21-5-3-4-6-22(21)15-32(40)37-33(41)36-23-7-8-29(26(34)16-23)45-28-9-10-35-27-18-31(30(42-2)17-25(27)28)44-20-24(39)19-38-11-13-43-14-12-38/h3-10,16-18,24,39H,11-15,19-20H2,1-2H3,(H2,36,37,40,41).

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

N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide has a molecular weight of 618.66 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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]carbamoyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 58249344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58249344 — identifiers, structure, computed properties (public domain)

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