1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea

C31H33FN4O5 — CID 141472646

About 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea (PubChem CID 141472646) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
• PubChem CID: 141472646
• Molecular Formula: C31H33FN4O5
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.24
• IUPAC Name: 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C31H33FN4O5/c1-21-4-6-22(7-5-21)34-31(37)35-23-8-9-28(25(32)18-23)41-27-10-11-33-26-20-30(29(38-2)19-24(26)27)40-15-3-12-36-13-16-39-17-14-36/h4-11,18-20H,3,12-17H2,1-2H3,(H2,34,35,37)
• InChIKey: XPLQENZZEAGHMT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
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-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea (CID 141472646) is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea?

The InChIKey is XPLQENZZEAGHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-21-4-6-22(7-5-21)34-31(37)35-23-8-9-28(25(32)18-23)41-27-10-11-33-26-20-30(29(38-2)19-24(26)27)40-15-3-12-36-13-16-39-17-14-36/h4-11,18-20H,3,12-17H2,1-2H3,(H2,34,35,37).

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

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea has a molecular weight of 560.63 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 141472646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).