N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide

C33H35FN4O5 — CID 66677912

About N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide

N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide (PubChem CID 66677912) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
• PubChem CID: 66677912
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
• SMILES: COc1cc2c(Oc3ccc(N(CCc4ccccc4)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCN(C)CC1
• InChI: InChI=1S/C33H35FN4O5/c1-37-15-11-23(12-16-37)21-42-31-20-27-25(19-30(31)41-2)28(10-14-36-27)43-29-9-8-24(18-26(29)34)38(33(40)32(35)39)17-13-22-6-4-3-5-7-22/h3-10,14,18-20,23H,11-13,15-17,21H2,1-2H3,(H2,35,39)
• InChIKey: HSULNYJBVSCLBP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 107.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide?

The IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide (CID 66677912) is N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide.

What is the SMILES notation for N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide?

The canonical SMILES for N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide is COc1cc2c(Oc3ccc(N(CCc4ccccc4)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCN(C)CC1.

What is the InChIKey of N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide?

The InChIKey is HSULNYJBVSCLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-37-15-11-23(12-16-37)21-42-31-20-27-25(19-30(31)41-2)28(10-14-36-27)43-29-9-8-24(18-26(29)34)38(33(40)32(35)39)17-13-22-6-4-3-5-7-22/h3-10,14,18-20,23H,11-13,15-17,21H2,1-2H3,(H2,35,39).

What are the key properties of N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide?

N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide has a molecular weight of 586.66 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide is sourced from PubChem (CID 66677912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).