N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide

C36H36F2N4O5 — CID 162671674

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide (PubChem CID 162671674) has the molecular formula C36H36F2N4O5 and a molecular weight of 642.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide
• PubChem CID: 162671674
• Molecular Formula: C36H36F2N4O5
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.27
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Cc4ncc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C36H36F2N4O5/c1-23-11-15-42(16-12-23)14-3-17-45-33-20-29-27(19-32(33)44-2)30(10-13-39-29)46-31-9-8-26(18-28(31)38)41-35(43)21-36-40-22-34(47-36)24-4-6-25(37)7-5-24/h4-10,13,18-20,22-23H,3,11-12,14-17,21H2,1-2H3,(H,41,43)
• InChIKey: NWNUZDDFXBLYKK-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 98.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
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 N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide (CID 162671674) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide is COc1cc2c(Oc3ccc(NC(=O)Cc4ncc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

The InChIKey is NWNUZDDFXBLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O5/c1-23-11-15-42(16-12-23)14-3-17-45-33-20-29-27(19-32(33)44-2)30(10-13-39-29)46-31-9-8-26(18-28(31)38)41-35(43)21-36-40-22-34(47-36)24-4-6-25(37)7-5-24/h4-10,13,18-20,22-23H,3,11-12,14-17,21H2,1-2H3,(H,41,43).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide has a molecular weight of 642.70 g/mol, XLogP of 7.65, 12 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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide is sourced from PubChem (CID 162671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).