N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide

C39H33F4N5O7 — CID 71498012

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide (PubChem CID 71498012) has the molecular formula C39H33F4N5O7 and a molecular weight of 759.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide
• PubChem CID: 71498012
• Molecular Formula: C39H33F4N5O7
• Molecular Weight: 759.71 g/mol
• Exact Mass: 759.23
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5OC(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C39H33F4N5O7/c1-51-34-22-26-28(23-35(34)53-18-6-15-47-16-19-52-20-17-47)44-14-13-31(26)54-32-12-11-24(21-27(32)40)45-38(50)36-37(49)25-7-2-3-8-29(25)48(46-36)30-9-4-5-10-33(30)55-39(41,42)43/h2-5,7-14,21-23H,6,15-20H2,1H3,(H,45,50)
• InChIKey: SLONUMXPVJUXEW-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.71
LogP ≤ 5	7.13
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-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide (CID 71498012) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5OC(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide?

The InChIKey is SLONUMXPVJUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F4N5O7/c1-51-34-22-26-28(23-35(34)53-18-6-15-47-16-19-52-20-17-47)44-14-13-31(26)54-32-12-11-24(21-27(32)40)45-38(50)36-37(49)25-7-2-3-8-29(25)48(46-36)30-9-4-5-10-33(30)55-39(41,42)43/h2-5,7-14,21-23H,6,15-20H2,1H3,(H,45,50).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide has a molecular weight of 759.71 g/mol, XLogP of 7.13, 12 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-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethoxy)phenyl]cinnoline-3-carboxamide is sourced from PubChem (CID 71498012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).