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

C31H31F2N5O5 — CID 72723925

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

1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea (PubChem CID 72723925) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea
• PubChem CID: 72723925
• Molecular Formula: C31H31F2N5O5
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.23
• IUPAC Name: 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea
• SMILES: COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4cccc(F)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C31H31F2N5O5/c1-40-29-18-24-26(19-30(29)42-13-3-10-38-11-14-41-15-12-38)34-9-8-27(24)43-28-7-6-21(16-25(28)33)20-35-37-31(39)36-23-5-2-4-22(32)17-23/h2,4-9,16-20H,3,10-15H2,1H3,(H2,36,37,39)/b35-20+
• InChIKey: RUPKLGFGRRAYRC-JEPNHJGPSA-N
• XLogP: 5.57
• TPSA: 106.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	5.57
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea (CID 72723925) is 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea.

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

The canonical SMILES for 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea is COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4cccc(F)c4)cc3F)ccnc2cc1OCCCN1CCOCC1.

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

The InChIKey is RUPKLGFGRRAYRC-JEPNHJGPSA-N. The full InChI is InChI=1S/C31H31F2N5O5/c1-40-29-18-24-26(19-30(29)42-13-3-10-38-11-14-41-15-12-38)34-9-8-27(24)43-28-7-6-21(16-25(28)33)20-35-37-31(39)36-23-5-2-4-22(32)17-23/h2,4-9,16-20H,3,10-15H2,1H3,(H2,36,37,39)/b35-20+.

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

1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea has a molecular weight of 591.62 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 72723925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).