1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea

C32H34FN5O4 — CID 172824198

About 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea

1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea (PubChem CID 172824198) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea.

Molecular Properties

• Compound Name: 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea
• PubChem CID: 172824198
• Molecular Formula: C32H34FN5O4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.26
• IUPAC Name: 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea
• SMILES: COc1cc2c(Oc3ccc(NNC(=O)N=Cc4ccccc4)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C32H34FN5O4/c1-40-30-20-25-27(21-31(30)41-18-8-17-38-15-6-3-7-16-38)34-14-13-28(25)42-29-12-11-24(19-26(29)33)36-37-32(39)35-22-23-9-4-2-5-10-23/h2,4-5,9-14,19-22,36H,3,6-8,15-18H2,1H3,(H,37,39)
• InChIKey: UQDXLGQLSWKOSF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 97.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea?

The IUPAC name of 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea (CID 172824198) is 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea.

What is the SMILES notation for 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea?

The canonical SMILES for 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea is COc1cc2c(Oc3ccc(NNC(=O)N=Cc4ccccc4)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea?

The InChIKey is UQDXLGQLSWKOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-40-30-20-25-27(21-31(30)41-18-8-17-38-15-6-3-7-16-38)34-14-13-28(25)42-29-12-11-24(19-26(29)33)36-37-32(39)35-22-23-9-4-2-5-10-23/h2,4-5,9-14,19-22,36H,3,6-8,15-18H2,1H3,(H,37,39).

What are the key properties of 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea?

1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea has a molecular weight of 571.65 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea is sourced from PubChem (CID 172824198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).