4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one

C35H34FN3O5 — CID 68840268

About 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one

4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one (PubChem CID 68840268) has the molecular formula C35H34FN3O5 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one
• PubChem CID: 68840268
• Molecular Formula: C35H34FN3O5
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.25
• IUPAC Name: 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one
• SMILES: COc1cc2c(Oc3ccc(-c4c(Cc5ccccc5)cc[nH]c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C35H34FN3O5/c1-41-32-22-27-29(23-33(32)43-17-5-14-39-15-18-42-19-16-39)37-13-11-30(27)44-31-9-8-25(21-28(31)36)34-26(10-12-38-35(34)40)20-24-6-3-2-4-7-24/h2-4,6-13,21-23H,5,14-20H2,1H3,(H,38,40)
• InChIKey: QPLYMLULVCGPFF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
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 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one?

The IUPAC name of 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one (CID 68840268) is 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one.

What is the SMILES notation for 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one?

The canonical SMILES for 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one is COc1cc2c(Oc3ccc(-c4c(Cc5ccccc5)cc[nH]c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one?

The InChIKey is QPLYMLULVCGPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O5/c1-41-32-22-27-29(23-33(32)43-17-5-14-39-15-18-42-19-16-39)37-13-11-30(27)44-31-9-8-25(21-28(31)36)34-26(10-12-38-35(34)40)20-24-6-3-2-4-7-24/h2-4,6-13,21-23H,5,14-20H2,1H3,(H,38,40).

What are the key properties of 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one?

4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one has a molecular weight of 595.67 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyridin-2-one is sourced from PubChem (CID 68840268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).