8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one

C39H37F2N5O4 — CID 144548513

About 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one

8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one (PubChem CID 144548513) has the molecular formula C39H37F2N5O4 and a molecular weight of 677.75 g/mol. Its IUPAC name is 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one
• PubChem CID: 144548513
• Molecular Formula: C39H37F2N5O4
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.28
• IUPAC Name: 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one
• SMILES: COc1cc2c(Oc3ccc(Nc4nccc5ccn(Cc6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C39H37F2N5O4/c1-48-35-23-30-32(24-36(35)49-21-5-19-45-17-3-2-4-18-45)42-16-13-33(30)50-34-11-10-29(22-31(34)41)44-38-37-27(12-15-43-38)14-20-46(39(37)47)25-26-6-8-28(40)9-7-26/h6-16,20,22-24H,2-5,17-19,21,25H2,1H3,(H,43,44)
• InChIKey: GUPARFVBBXBGDY-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one?

The IUPAC name of 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one (CID 144548513) is 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one.

What is the SMILES notation for 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one?

The canonical SMILES for 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one is COc1cc2c(Oc3ccc(Nc4nccc5ccn(Cc6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one?

The InChIKey is GUPARFVBBXBGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N5O4/c1-48-35-23-30-32(24-36(35)49-21-5-19-45-17-3-2-4-18-45)42-16-13-33(30)50-34-11-10-29(22-31(34)41)44-38-37-27(12-15-43-38)14-20-46(39(37)47)25-26-6-8-28(40)9-7-26/h6-16,20,22-24H,2-5,17-19,21,25H2,1H3,(H,43,44).

What are the key properties of 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one?

8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one has a molecular weight of 677.75 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one is sourced from PubChem (CID 144548513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).