[3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate

C33H28F2N4O7 — CID 121331935

About [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate

[3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate (PubChem CID 121331935) has the molecular formula C33H28F2N4O7 and a molecular weight of 630.60 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
• PubChem CID: 121331935
• Molecular Formula: C33H28F2N4O7
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.19
• IUPAC Name: [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Oc4cn(CC=C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C33H28F2N4O7/c1-19(2)12-14-38-18-30(31(40)39(33(38)42)22-8-5-20(34)6-9-22)46-32(41)37-21-7-10-27(24(35)15-21)45-26-11-13-36-25-17-29(44-4)28(43-3)16-23(25)26/h5-13,15-18H,14H2,1-4H3,(H,37,41)
• InChIKey: PIANNOGIZQPFGY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate?

The IUPAC name of [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate (CID 121331935) is [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate.

What is the SMILES notation for [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate?

The canonical SMILES for [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate is COc1cc2nccc(Oc3ccc(NC(=O)Oc4cn(CC=C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC.

What is the InChIKey of [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate?

The InChIKey is PIANNOGIZQPFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O7/c1-19(2)12-14-38-18-30(31(40)39(33(38)42)22-8-5-20(34)6-9-22)46-32(41)37-21-7-10-27(24(35)15-21)45-26-11-13-36-25-17-29(44-4)28(43-3)16-23(25)26/h5-13,15-18H,14H2,1-4H3,(H,37,41).

What are the key properties of [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate?

[3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate has a molecular weight of 630.60 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate is sourced from PubChem (CID 121331935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).