2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide

C32H32F2N4O5 — CID 90646162

About 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide

2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 90646162) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
• PubChem CID: 90646162
• Molecular Formula: C32H32F2N4O5
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.23
• IUPAC Name: 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
• SMILES: COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccccc4F)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C32H32F2N4O5/c1-40-30-19-24-27(20-31(30)42-14-4-11-38-12-15-41-16-13-38)35-10-9-28(24)43-29-8-7-22(17-26(29)34)18-32(39)37-36-21-23-5-2-3-6-25(23)33/h2-3,5-10,17,19-21H,4,11-16,18H2,1H3,(H,37,39)/b36-21+
• InChIKey: YGCXMARHRJKPBF-QLQYKETESA-N
• XLogP: 5.11
• TPSA: 94.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (CID 90646162) is 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide is COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccccc4F)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?

The InChIKey is YGCXMARHRJKPBF-QLQYKETESA-N. The full InChI is InChI=1S/C32H32F2N4O5/c1-40-30-19-24-27(20-31(30)42-14-4-11-38-12-15-41-16-13-38)35-10-9-28(24)43-29-8-7-22(17-26(29)34)18-32(39)37-36-21-23-5-2-3-6-25(23)33/h2-3,5-10,17,19-21H,4,11-16,18H2,1H3,(H,37,39)/b36-21+.

What are the key properties of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?

2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 590.63 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 90646162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).