6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide

C40H36F2N4O5 — CID 71698086

About 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 71698086) has the molecular formula C40H36F2N4O5 and a molecular weight of 690.75 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• PubChem CID: 71698086
• Molecular Formula: C40H36F2N4O5
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.27
• IUPAC Name: 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C40H36F2N4O5/c1-25-4-6-26(7-5-25)34-22-30(29-20-27(41)8-10-33(29)45-34)40(47)44-28-9-11-37(32(42)21-28)51-36-12-13-43-35-24-39(38(48-2)23-31(35)36)50-17-3-14-46-15-18-49-19-16-46/h4-13,20-24H,3,14-19H2,1-2H3,(H,44,47)
• InChIKey: BYGPPINXSJTQLN-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?

The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 71698086) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?

The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?

The InChIKey is BYGPPINXSJTQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N4O5/c1-25-4-6-26(7-5-25)34-22-30(29-20-27(41)8-10-33(29)45-34)40(47)44-28-9-11-37(32(42)21-28)51-36-12-13-43-35-24-39(38(48-2)23-31(35)36)50-17-3-14-46-15-18-49-19-16-46/h4-13,20-24H,3,14-19H2,1-2H3,(H,44,47).

What are the key properties of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 690.75 g/mol, XLogP of 8.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).