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

C31H31BrFN5O5 — CID 71678359

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

1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea (PubChem CID 71678359) has the molecular formula C31H31BrFN5O5 and a molecular weight of 652.52 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea
• PubChem CID: 71678359
• Molecular Formula: C31H31BrFN5O5
• Molecular Weight: 652.52 g/mol
• Exact Mass: 651.15
• IUPAC Name: 1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea
• SMILES: COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4cccc(Br)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C31H31BrFN5O5/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: HYOHZYSTROWXGJ-JEPNHJGPSA-N
• XLogP: 6.19
• 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	652.52
LogP ≤ 5	6.19
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-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea?

The IUPAC name of 1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea (CID 71678359) is 1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea.

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

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

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

The InChIKey is HYOHZYSTROWXGJ-JEPNHJGPSA-N. The full InChI is InChI=1S/C31H31BrFN5O5/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-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea?

1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea has a molecular weight of 652.52 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3-[(E)-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]methylideneamino]urea is sourced from PubChem (CID 71678359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).