1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

C34H34FN3O5 — CID 71106026

About 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 71106026) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• PubChem CID: 71106026
• Molecular Formula: C34H34FN3O5
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.25
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccnc2cc1OCCCC1(C)CC1
• InChI: InChI=1S/C34H34FN3O5/c1-33(13-14-33)12-6-18-42-30-21-26-24(20-29(30)41-2)27(11-17-36-26)43-28-10-9-23(19-25(28)35)38-32(40)34(15-16-34)31(39)37-22-7-4-3-5-8-22/h3-5,7-11,17,19-21H,6,12-16,18H2,1-2H3,(H,37,39)(H,38,40)
• InChIKey: UHPJNNSQOYYGLJ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 71106026) is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccnc2cc1OCCCC1(C)CC1.

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

The InChIKey is UHPJNNSQOYYGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O5/c1-33(13-14-33)12-6-18-42-30-21-26-24(20-29(30)41-2)27(11-17-36-26)43-28-10-9-23(19-25(28)35)38-32(40)34(15-16-34)31(39)37-22-7-4-3-5-8-22/h3-5,7-11,17,19-21H,6,12-16,18H2,1-2H3,(H,37,39)(H,38,40).

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

1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 583.66 g/mol, XLogP of 7.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71106026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).