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

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-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-dioxopyrimidine-5-carboxamide (PubChem CID 90452655) has the molecular formula C34H29F2N5O8 and a molecular weight of 673.63 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-dioxopyrimidine-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-dioxopyrimidine-5-carboxamide
PubChem CID	90452655
Molecular Formula	C34H29F2N5O8
Molecular Weight	673.63 g/mol
Exact Mass	673.20
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-dioxopyrimidine-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/C34H29F2N5O8/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/h6-17,30H,1-5H3,(H,38,43)
InChIKey	WKBOEYOBUHUOTP-UHFFFAOYSA-N
XLogP	4.11
TPSA	151.06 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.63
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

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-dioxopyrimidine-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-dioxopyrimidine-5-carboxamide (CID 90452655) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-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-dioxopyrimidine-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-dioxopyrimidine-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-dioxopyrimidine-5-carboxamide?

The InChIKey is WKBOEYOBUHUOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O8/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/h6-17,30H,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-dioxopyrimidine-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-dioxopyrimidine-5-carboxamide has a molecular weight of 673.63 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 90452655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).