4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide

C36H36FN3O6 — CID 162200789

About 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide

4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide (PubChem CID 162200789) has the molecular formula C36H36FN3O6 and a molecular weight of 625.70 g/mol. Its IUPAC name is 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
• PubChem CID: 162200789
• Molecular Formula: C36H36FN3O6
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.26
• IUPAC Name: 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
• SMILES: NC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C36H36FN3O6/c37-26-6-2-24(3-7-26)20-33(41)36(11-12-36)34(42)21-25-4-8-27(9-5-25)46-31-10-13-39-30-23-32(29(35(38)43)22-28(30)31)45-17-1-14-40-15-18-44-19-16-40/h2-10,13,22-23H,1,11-12,14-21H2,(H2,38,43)
• InChIKey: ZROASVVWLPTLRY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The IUPAC name of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide (CID 162200789) is 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide is NC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The InChIKey is ZROASVVWLPTLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O6/c37-26-6-2-24(3-7-26)20-33(41)36(11-12-36)34(42)21-25-4-8-27(9-5-25)46-31-10-13-39-30-23-32(29(35(38)43)22-28(30)31)45-17-1-14-40-15-18-44-19-16-40/h2-10,13,22-23H,1,11-12,14-21H2,(H2,38,43).

What are the key properties of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide has a molecular weight of 625.70 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide is sourced from PubChem (CID 162200789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).