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

C34H36F2N4O5S — CID 155184901

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

1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155184901) has the molecular formula C34H36F2N4O5S and a molecular weight of 650.75 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 155184901
• Molecular Formula: C34H36F2N4O5S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.24
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN(C)CCCS
• InChI: InChI=1S/C34H36F2N4O5S/c1-40(16-4-18-46)15-3-17-44-31-21-27-25(20-30(31)43-2)28(11-14-37-27)45-29-10-9-24(19-26(29)36)39-33(42)34(12-13-34)32(41)38-23-7-5-22(35)6-8-23/h5-11,14,19-21,46H,3-4,12-13,15-18H2,1-2H3,(H,38,41)(H,39,42)
• InChIKey: LHAMUBSLUCUPFY-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 102.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155184901) is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]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-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN(C)CCCS.

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

The InChIKey is LHAMUBSLUCUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O5S/c1-40(16-4-18-46)15-3-17-44-31-21-27-25(20-30(31)43-2)28(11-14-37-27)45-29-10-9-24(19-26(29)36)39-33(42)34(12-13-34)32(41)38-23-7-5-22(35)6-8-23/h5-11,14,19-21,46H,3-4,12-13,15-18H2,1-2H3,(H,38,41)(H,39,42).

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

1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 650.75 g/mol, XLogP of 6.69, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155184901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).