1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide

C39H34F3N5O5 — CID 71498191

About 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide

1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide (PubChem CID 71498191) has the molecular formula C39H34F3N5O5 and a molecular weight of 709.73 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
• PubChem CID: 71498191
• Molecular Formula: C39H34F3N5O5
• Molecular Weight: 709.73 g/mol
• Exact Mass: 709.25
• IUPAC Name: 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)c(F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C39H34F3N5O5/c1-50-35-22-27-31(23-36(35)51-19-7-18-46-16-5-2-6-17-46)43-15-14-33(27)52-34-13-10-24(20-30(34)42)44-39(49)37-38(48)26-8-3-4-9-32(26)47(45-37)25-11-12-28(40)29(41)21-25/h3-4,8-15,20-23H,2,5-7,16-19H2,1H3,(H,44,49)
• InChIKey: IVXLTIGAKFHGRU-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.73
LogP ≤ 5	7.66
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 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?

The IUPAC name of 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide (CID 71498191) is 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide.

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

The canonical SMILES for 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)c(F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1.

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

The InChIKey is IVXLTIGAKFHGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3N5O5/c1-50-35-22-27-31(23-36(35)51-19-7-18-46-16-5-2-6-17-46)43-15-14-33(27)52-34-13-10-24(20-30(34)42)44-39(49)37-38(48)26-8-3-4-9-32(26)47(45-37)25-11-12-28(40)29(41)21-25/h3-4,8-15,20-23H,2,5-7,16-19H2,1H3,(H,44,49).

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

1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide has a molecular weight of 709.73 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 71498191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).