1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione

C34H35FN4O6 — CID 11858370

About 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione

1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione (PubChem CID 11858370) has the molecular formula C34H35FN4O6 and a molecular weight of 614.67 g/mol. Its IUPAC name is 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione
• PubChem CID: 11858370
• Molecular Formula: C34H35FN4O6
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.25
• IUPAC Name: 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione
• SMILES: COc1cc2c(Oc3ccc(N4CC(=O)N(Cc5ccccc5)CC4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H35FN4O6/c1-42-31-19-26-28(20-32(31)44-15-5-12-37-13-16-43-17-14-37)36-11-10-29(26)45-30-9-8-25(18-27(30)35)39-23-33(40)38(22-34(39)41)21-24-6-3-2-4-7-24/h2-4,6-11,18-20H,5,12-17,21-23H2,1H3
• InChIKey: RKQJFKDJDBEMPM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 93.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione?

The IUPAC name of 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione (CID 11858370) is 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione.

What is the SMILES notation for 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione?

The canonical SMILES for 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione is COc1cc2c(Oc3ccc(N4CC(=O)N(Cc5ccccc5)CC4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione?

The InChIKey is RKQJFKDJDBEMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O6/c1-42-31-19-26-28(20-32(31)44-15-5-12-37-13-16-43-17-14-37)36-11-10-29(26)45-30-9-8-25(18-27(30)35)39-23-33(40)38(22-34(39)41)21-24-6-3-2-4-7-24/h2-4,6-11,18-20H,5,12-17,21-23H2,1H3.

What are the key properties of 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione?

1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione has a molecular weight of 614.67 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione is sourced from PubChem (CID 11858370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).