1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

C33H31FN4O4 — CID 163549744

About 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 163549744) has the molecular formula C33H31FN4O4 and a molecular weight of 566.63 g/mol. Its IUPAC name is 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• PubChem CID: 163549744
• Molecular Formula: C33H31FN4O4
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCC5CCC6(CC6)N5)ccc34)c(F)c2)CC1
• InChI: InChI=1S/C33H31FN4O4/c34-26-18-22(37-31(40)33(15-16-33)30(39)36-21-4-2-1-3-5-21)6-9-29(26)42-28-11-17-35-27-19-24(7-8-25(27)28)41-20-23-10-12-32(38-23)13-14-32/h1-9,11,17-19,23,38H,10,12-16,20H2,(H,36,39)(H,37,40)
• InChIKey: FIBPAPVYISQPOX-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
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-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 163549744) is 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCC5CCC6(CC6)N5)ccc34)c(F)c2)CC1.

What is the InChIKey of 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?

The InChIKey is FIBPAPVYISQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O4/c34-26-18-22(37-31(40)33(15-16-33)30(39)36-21-4-2-1-3-5-21)6-9-29(26)42-28-11-17-35-27-19-24(7-8-25(27)28)41-20-23-10-12-32(38-23)13-14-32/h1-9,11,17-19,23,38H,10,12-16,20H2,(H,36,39)(H,37,40).

What are the key properties of 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?

1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 566.63 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 163549744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).