N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide

C38H35F2N7O5 — CID 71498175

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide (PubChem CID 71498175) has the molecular formula C38H35F2N7O5 and a molecular weight of 707.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide
• PubChem CID: 71498175
• Molecular Formula: C38H35F2N7O5
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.27
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c5ccccc5c4=O)cc3F)cnnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C38H35F2N7O5/c1-45-15-17-46(18-16-45)14-5-19-51-34-22-30-28(21-33(34)50-2)35(23-41-43-30)52-32-13-10-25(20-29(32)40)42-38(49)36-37(48)27-6-3-4-7-31(27)47(44-36)26-11-8-24(39)9-12-26/h3-4,6-13,20-23H,5,14-19H2,1-2H3,(H,42,49)
• InChIKey: LEYAQQUWBXGJGI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide (CID 71498175) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c5ccccc5c4=O)cc3F)cnnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide?

The InChIKey is LEYAQQUWBXGJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F2N7O5/c1-45-15-17-46(18-16-45)14-5-19-51-34-22-30-28(21-33(34)50-2)35(23-41-43-30)52-32-13-10-25(20-29(32)40)42-38(49)36-37(48)27-6-3-4-7-31(27)47(44-36)26-11-8-24(39)9-12-26/h3-4,6-13,20-23H,5,14-19H2,1-2H3,(H,42,49).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 707.74 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]cinnolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 71498175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).