1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H33F2N3O5S — CID 162532594

About 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 162532594) has the molecular formula C33H33F2N3O5S and a molecular weight of 621.71 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 162532594
• Molecular Formula: C33H33F2N3O5S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.21
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ccnc2cc1OCCCCCCS
• InChI: InChI=1S/C33H33F2N3O5S/c1-41-29-19-24-26(20-30(29)42-16-4-2-3-5-17-44)37-15-12-27(24)43-28-11-10-23(18-25(28)35)38(22-8-6-21(34)7-9-22)32(40)33(13-14-33)31(36)39/h6-12,15,18-20,44H,2-5,13-14,16-17H2,1H3,(H2,36,39)
• InChIKey: ZZJUXAKPUZUOTG-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 103.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 162532594) is 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ccnc2cc1OCCCCCCS.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is ZZJUXAKPUZUOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O5S/c1-41-29-19-24-26(20-30(29)42-16-4-2-3-5-17-44)37-15-12-27(24)43-28-11-10-23(18-25(28)35)38(22-8-6-21(34)7-9-22)32(40)33(13-14-33)31(36)39/h6-12,15,18-20,44H,2-5,13-14,16-17H2,1H3,(H2,36,39).

What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 621.71 g/mol, XLogP of 7.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 162532594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).