3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one

C33H33FN4O6 — CID 90926764

About 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one

3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one (PubChem CID 90926764) has the molecular formula C33H33FN4O6 and a molecular weight of 600.65 g/mol. Its IUPAC name is 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one.

Molecular Properties

• Compound Name: 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one
• PubChem CID: 90926764
• Molecular Formula: C33H33FN4O6
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.24
• IUPAC Name: 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one
• SMILES: COc1cc2c(Oc3ccc(-n4cc(O)n(Cc5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H33FN4O6/c1-41-30-19-25-27(20-31(30)43-15-5-12-36-13-16-42-17-14-36)35-11-10-28(25)44-29-9-8-24(18-26(29)34)37-22-32(39)38(33(37)40)21-23-6-3-2-4-7-23/h2-4,6-11,18-20,22,39H,5,12-17,21H2,1H3
• InChIKey: HLWYFCPSUXDZDX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 100.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one?

The IUPAC name of 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one (CID 90926764) is 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one.

What is the SMILES notation for 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one?

The canonical SMILES for 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one is COc1cc2c(Oc3ccc(-n4cc(O)n(Cc5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one?

The InChIKey is HLWYFCPSUXDZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O6/c1-41-30-19-25-27(20-31(30)43-15-5-12-36-13-16-42-17-14-36)35-11-10-28(25)44-29-9-8-24(18-26(29)34)37-22-32(39)38(33(37)40)21-23-6-3-2-4-7-23/h2-4,6-11,18-20,22,39H,5,12-17,21H2,1H3.

What are the key properties of 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one?

3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one has a molecular weight of 600.65 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one is sourced from PubChem (CID 90926764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).