N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

C34H31F2N5O8 — CID 138752787

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 138752787) has the molecular formula C34H31F2N5O8 and a molecular weight of 675.65 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 138752787
• Molecular Formula: C34H31F2N5O8
• Molecular Weight: 675.65 g/mol
• Exact Mass: 675.21
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4CN(C(C(C)=O)C(=O)N(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C34H31F2N5O8/c1-18(42)30(33(45)39(2)3)40-17-23(32(44)41(34(40)46)21-9-6-19(35)7-10-21)31(43)38-20-8-11-27(24(36)14-20)49-26-12-13-37-25-16-29(48-5)28(47-4)15-22(25)26/h6-16,23,30H,17H2,1-5H3,(H,38,43)
• InChIKey: UODIONRAOZSCIE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 147.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 138752787) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4CN(C(C(C)=O)C(=O)N(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c2cc1OC.

What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is UODIONRAOZSCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O8/c1-18(42)30(33(45)39(2)3)40-17-23(32(44)41(34(40)46)21-9-6-19(35)7-10-21)31(43)38-20-8-11-27(24(36)14-20)49-26-12-13-37-25-16-29(48-5)28(47-4)15-22(25)26/h6-16,23,30H,17H2,1-5H3,(H,38,43).

What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 675.65 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 138752787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).