3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide

C34H33F3N4O7 — CID 71285998

About 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide

3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide (PubChem CID 71285998) has the molecular formula C34H33F3N4O7 and a molecular weight of 666.65 g/mol. Its IUPAC name is 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
• PubChem CID: 71285998
• Molecular Formula: C34H33F3N4O7
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.23
• IUPAC Name: 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
• SMILES: COc1cc2c(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)COC4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H33F3N4O7/c1-44-30-15-23-26(18-31(30)47-12-2-9-41-10-13-45-14-11-41)38-8-7-28(23)48-29-17-24(36)27(16-25(29)37)40-33(43)34(19-46-20-34)32(42)39-22-5-3-21(35)4-6-22/h3-8,15-18H,2,9-14,19-20H2,1H3,(H,39,42)(H,40,43)
• InChIKey: VQPYFHSQZZPAOL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

The IUPAC name of 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide (CID 71285998) is 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide.

What is the SMILES notation for 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

The canonical SMILES for 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide is COc1cc2c(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)COC4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

The InChIKey is VQPYFHSQZZPAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O7/c1-44-30-15-23-26(18-31(30)47-12-2-9-41-10-13-45-14-11-41)38-8-7-28(23)48-29-17-24(36)27(16-25(29)37)40-33(43)34(19-46-20-34)32(42)39-22-5-3-21(35)4-6-22/h3-8,15-18H,2,9-14,19-20H2,1H3,(H,39,42)(H,40,43).

What are the key properties of 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide has a molecular weight of 666.65 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide is sourced from PubChem (CID 71285998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).