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

C35H35FN4O5 — CID 162646574

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

5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide (PubChem CID 162646574) has the molecular formula C35H35FN4O5 and a molecular weight of 610.69 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide
• PubChem CID: 162646574
• Molecular Formula: C35H35FN4O5
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.26
• IUPAC Name: 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4ncc(-c5ccc(F)cc5)o4)cc3)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C35H35FN4O5/c1-23-13-17-40(18-14-23)16-3-19-43-32-21-29-28(20-31(32)42-2)30(12-15-37-29)44-27-10-8-26(9-11-27)39-34(41)35-38-22-33(45-35)24-4-6-25(36)7-5-24/h4-12,15,20-23H,3,13-14,16-19H2,1-2H3,(H,39,41)
• InChIKey: RZIJVEZXWQVGPJ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 98.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	7.58
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 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide (CID 162646574) is 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide.

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

The canonical SMILES for 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4ncc(-c5ccc(F)cc5)o4)cc3)ccnc2cc1OCCCN1CCC(C)CC1.

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

The InChIKey is RZIJVEZXWQVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O5/c1-23-13-17-40(18-14-23)16-3-19-43-32-21-29-28(20-31(32)42-2)30(12-15-37-29)44-27-10-8-26(9-11-27)39-34(41)35-38-22-33(45-35)24-4-6-25(36)7-5-24/h4-12,15,20-23H,3,13-14,16-19H2,1-2H3,(H,39,41).

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

5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 162646574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).