[5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate

C39H39F2N3O6 — CID 161353913

About [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate

[5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate (PubChem CID 161353913) has the molecular formula C39H39F2N3O6 and a molecular weight of 683.75 g/mol. Its IUPAC name is [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate
• PubChem CID: 161353913
• Molecular Formula: C39H39F2N3O6
• Molecular Weight: 683.75 g/mol
• Exact Mass: 683.28
• IUPAC Name: [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate
• SMILES: NCC(=O)OC1CN(CCCOc2ccc3c(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)ccnc3c2)CC12CC2
• InChI: InChI=1S/C39H39F2N3O6/c40-27-5-2-25(3-6-27)19-34(45)39(13-14-39)35(46)20-26-4-9-33(30(41)18-26)49-32-10-15-43-31-21-28(7-8-29(31)32)48-17-1-16-44-23-36(50-37(47)22-42)38(24-44)11-12-38/h2-10,15,18,21,36H,1,11-14,16-17,19-20,22-24,42H2
• InChIKey: VOGYRVIIVRXTEG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.75
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?

The IUPAC name of [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate (CID 161353913) is [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate.

What is the SMILES notation for [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?

The canonical SMILES for [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate is NCC(=O)OC1CN(CCCOc2ccc3c(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)ccnc3c2)CC12CC2.

What is the InChIKey of [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?

The InChIKey is VOGYRVIIVRXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O6/c40-27-5-2-25(3-6-27)19-34(45)39(13-14-39)35(46)20-26-4-9-33(30(41)18-26)49-32-10-15-43-31-21-28(7-8-29(31)32)48-17-1-16-44-23-36(50-37(47)22-42)38(24-44)11-12-38/h2-10,15,18,21,36H,1,11-14,16-17,19-20,22-24,42H2.

What are the key properties of [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?

[5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate has a molecular weight of 683.75 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate is sourced from PubChem (CID 161353913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).