1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea

C29H24FN5O5 — CID 22936755

About 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea

1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea (PubChem CID 22936755) has the molecular formula C29H24FN5O5 and a molecular weight of 541.54 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea
• PubChem CID: 22936755
• Molecular Formula: C29H24FN5O5
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.18
• IUPAC Name: 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea
• SMILES: COCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc5c(c4)CCC(=O)N5)c(F)c3)c2cc1C#N
• InChI: InChI=1S/C29H24FN5O5/c1-38-10-11-39-27-15-25-21(13-18(27)16-31)26(8-9-32-25)40-20-4-6-24(22(30)14-20)35-29(37)33-19-3-5-23-17(12-19)2-7-28(36)34-23/h3-6,8-9,12-15H,2,7,10-11H2,1H3,(H,34,36)(H2,33,35,37)
• InChIKey: KYRJNYDDSQYYBU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea?

The IUPAC name of 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea (CID 22936755) is 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea.

What is the SMILES notation for 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea?

The canonical SMILES for 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea is COCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc5c(c4)CCC(=O)N5)c(F)c3)c2cc1C#N.

What is the InChIKey of 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea?

The InChIKey is KYRJNYDDSQYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O5/c1-38-10-11-39-27-15-25-21(13-18(27)16-31)26(8-9-32-25)40-20-4-6-24(22(30)14-20)35-29(37)33-19-3-5-23-17(12-19)2-7-28(36)34-23/h3-6,8-9,12-15H,2,7,10-11H2,1H3,(H,34,36)(H2,33,35,37).

What are the key properties of 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea?

1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea has a molecular weight of 541.54 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea is sourced from PubChem (CID 22936755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).