4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide

C40H36ClFN4O6 — CID 127030782

About 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide

4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide (PubChem CID 127030782) has the molecular formula C40H36ClFN4O6 and a molecular weight of 723.20 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
• PubChem CID: 127030782
• Molecular Formula: C40H36ClFN4O6
• Molecular Weight: 723.20 g/mol
• Exact Mass: 722.23
• IUPAC Name: 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(C)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C40H36ClFN4O6/c1-25-8-11-27(12-9-25)46-32-7-4-3-6-28(32)38(41)37(40(46)48)39(47)44-26-10-13-34(30(42)22-26)52-33-14-15-43-31-24-36(35(49-2)23-29(31)33)51-19-5-16-45-17-20-50-21-18-45/h3-4,6-15,22-24H,5,16-21H2,1-2H3,(H,44,47)
• InChIKey: VSLMCBYJVLSIEE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 104.15 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	723.20
LogP ≤ 5	7.79
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 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide?

The IUPAC name of 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide (CID 127030782) is 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide?

The canonical SMILES for 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(C)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide?

The InChIKey is VSLMCBYJVLSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClFN4O6/c1-25-8-11-27(12-9-25)46-32-7-4-3-6-28(32)38(41)37(40(46)48)39(47)44-26-10-13-34(30(42)22-26)52-33-14-15-43-31-24-36(35(49-2)23-29(31)33)51-19-5-16-45-17-20-50-21-18-45/h3-4,6-15,22-24H,5,16-21H2,1-2H3,(H,44,47).

What are the key properties of 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide?

4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 723.20 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 127030782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).