1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide

C29H25F2N3O5 — CID 154662496

About 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide (PubChem CID 154662496) has the molecular formula C29H25F2N3O5 and a molecular weight of 533.53 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
• PubChem CID: 154662496
• Molecular Formula: C29H25F2N3O5
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)N(C)c5ccc(F)cc5)CC4)cc3F)c2cc1OC
• InChI: InChI=1S/C29H25F2N3O5/c1-34(19-7-4-17(30)5-8-19)28(36)29(11-12-29)27(35)33-18-6-9-24(21(31)14-18)39-23-10-13-32-22-16-26(38-3)25(37-2)15-20(22)23/h4-10,13-16H,11-12H2,1-3H3,(H,33,35)
• InChIKey: NYWRJNBVCFJSOU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide (CID 154662496) is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)N(C)c5ccc(F)cc5)CC4)cc3F)c2cc1OC.

What is the InChIKey of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?

The InChIKey is NYWRJNBVCFJSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O5/c1-34(19-7-4-17(30)5-8-19)28(36)29(11-12-29)27(35)33-18-6-9-24(21(31)14-18)39-23-10-13-32-22-16-26(38-3)25(37-2)15-20(22)23/h4-10,13-16H,11-12H2,1-3H3,(H,33,35).

What are the key properties of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide?

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 533.53 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 154662496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).