6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

C41H38F2N4O5 — CID 71697979

About 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71697979) has the molecular formula C41H38F2N4O5 and a molecular weight of 704.77 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 71697979
• Molecular Formula: C41H38F2N4O5
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.28
• IUPAC Name: 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)c1
• InChI: InChI=1S/C41H38F2N4O5/c1-49-29-9-6-8-26(20-29)35-23-31(30-21-27(42)10-12-34(30)46-35)41(48)45-28-11-13-38(33(43)22-28)52-37-14-15-44-36-25-40(39(50-2)24-32(36)37)51-19-7-18-47-16-4-3-5-17-47/h6,8-15,20-25H,3-5,7,16-19H2,1-2H3,(H,45,48)
• InChIKey: HUJQXBZJKIRBCV-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	9.04
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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (CID 71697979) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?

The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)c1.

What is the InChIKey of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?

The InChIKey is HUJQXBZJKIRBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N4O5/c1-49-29-9-6-8-26(20-29)35-23-31(30-21-27(42)10-12-34(30)46-35)41(48)45-28-11-13-38(33(43)22-28)52-37-14-15-44-36-25-40(39(50-2)24-32(36)37)51-19-7-18-47-16-4-3-5-17-47/h6,8-15,20-25H,3-5,7,16-19H2,1-2H3,(H,45,48).

What are the key properties of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 704.77 g/mol, XLogP of 9.04, 12 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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).