1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea

C27H25FN6O4S — CID 58930980

About 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea

1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 58930980) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
• PubChem CID: 58930980
• Molecular Formula: C27H25FN6O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.16
• IUPAC Name: 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4nccs4)c(F)c3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C27H25FN6O4S/c1-29-23-16-19-22(17-25(23)37-11-2-8-34-9-12-36-13-10-34)30-6-5-24(19)38-18-3-4-21(20(28)15-18)32-26(35)33-27-31-7-14-39-27/h3-7,14-17H,2,8-13H2,(H2,31,32,33,35)
• InChIKey: UDFPORKTCORDGR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?

The IUPAC name of 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea (CID 58930980) is 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea.

What is the SMILES notation for 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?

The canonical SMILES for 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4nccs4)c(F)c3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?

The InChIKey is UDFPORKTCORDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c1-29-23-16-19-22(17-25(23)37-11-2-8-34-9-12-36-13-10-34)30-6-5-24(19)38-18-3-4-21(20(28)15-18)32-26(35)33-27-31-7-14-39-27/h3-7,14-17H,2,8-13H2,(H2,31,32,33,35).

What are the key properties of 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?

1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 548.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 58930980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).