N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide

C32H32FN5O6 — CID 138752861

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide (PubChem CID 138752861) has the molecular formula C32H32FN5O6 and a molecular weight of 601.64 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide
• PubChem CID: 138752861
• Molecular Formula: C32H32FN5O6
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.23
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide
• SMILES: CCN1NC(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C(C)C)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C32H32FN5O6/c1-6-37-32(41)38(21-10-7-19(33)8-11-21)31(40)29(36-37)30(39)35-20-9-12-25(22(15-20)18(2)3)44-26-13-14-34-24-17-28(43-5)27(42-4)16-23(24)26/h7-18,29,36H,6H2,1-5H3,(H,35,39)
• InChIKey: MMWXTEUATIVPPK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide (CID 138752861) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide.

What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide is CCN1NC(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C(C)C)c2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

The InChIKey is MMWXTEUATIVPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O6/c1-6-37-32(41)38(21-10-7-19(33)8-11-21)31(40)29(36-37)30(39)35-20-9-12-25(22(15-20)18(2)3)44-26-13-14-34-24-17-28(43-5)27(42-4)16-23(24)26/h7-18,29,36H,6H2,1-5H3,(H,35,39).

What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide has a molecular weight of 601.64 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]-2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide is sourced from PubChem (CID 138752861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).