N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide

C33H34FN3O6 — CID 59791949

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide (PubChem CID 59791949) has the molecular formula C33H34FN3O6 and a molecular weight of 587.65 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide
• PubChem CID: 59791949
• Molecular Formula: C33H34FN3O6
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)CC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H34FN3O6/c1-40-31-21-26-28(22-32(31)42-15-5-12-37-13-16-41-17-14-37)35-11-10-29(26)43-30-9-8-24(19-27(30)34)36-33(39)20-25(38)18-23-6-3-2-4-7-23/h2-4,6-11,19,21-22H,5,12-18,20H2,1H3,(H,36,39)
• InChIKey: VNRJPTYOIYPODE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide (CID 59791949) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide is COc1cc2c(Oc3ccc(NC(=O)CC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide?

The InChIKey is VNRJPTYOIYPODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O6/c1-40-31-21-26-28(22-32(31)42-15-5-12-37-13-16-41-17-14-37)35-11-10-29(26)43-30-9-8-24(19-27(30)34)36-33(39)20-25(38)18-23-6-3-2-4-7-23/h2-4,6-11,19,21-22H,5,12-18,20H2,1H3,(H,36,39).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide has a molecular weight of 587.65 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide is sourced from PubChem (CID 59791949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).