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

C36H36F2N6O6 — CID 71738370

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 71738370) has the molecular formula C36H36F2N6O6 and a molecular weight of 686.72 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 71738370
• Molecular Formula: C36H36F2N6O6
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.27
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C36H36F2N6O6/c1-22-12-16-43(17-13-22)15-4-18-49-32-21-28-26(20-31(32)48-3)29(11-14-39-28)50-30-10-7-24(19-27(30)38)40-34(45)33-35(46)42(2)36(47)44(41-33)25-8-5-23(37)6-9-25/h5-11,14,19-22H,4,12-13,15-18H2,1-3H3,(H,40,45)
• InChIKey: VLZSNQONTJYFOC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 71738370) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)n(C)c4=O)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-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is VLZSNQONTJYFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O6/c1-22-12-16-43(17-13-22)15-4-18-49-32-21-28-26(20-31(32)48-3)29(11-14-39-28)50-30-10-7-24(19-27(30)38)40-34(45)33-35(46)42(2)36(47)44(41-33)25-8-5-23(37)6-9-25/h5-11,14,19-22H,4,12-13,15-18H2,1-3H3,(H,40,45).

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 686.72 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71738370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).