N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

C51H37F4N7O10 — CID 166150438

About N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (PubChem CID 166150438) has the molecular formula C51H37F4N7O10 and a molecular weight of 983.89 g/mol. Its IUPAC name is N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• PubChem CID: 166150438
• Molecular Formula: C51H37F4N7O10
• Molecular Weight: 983.89 g/mol
• Exact Mass: 983.25
• IUPAC Name: N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OCC(=O)Nc1cccc(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C51H37F4N7O10/c1-26-45(46(65)35-20-32(72-51(53,54)55)11-13-38(35)61(26)2)48(67)59-31-10-15-40(36(52)19-31)71-49-34-21-41(69-3)42(22-37(34)56-25-57-49)70-24-44(64)58-30-6-4-5-27(18-30)7-8-28-9-12-33-29(17-28)23-62(50(33)68)39-14-16-43(63)60-47(39)66/h4-6,9-13,15,17-22,25,39H,14,16,23-24H2,1-3H3,(H,58,64)(H,59,67)(H,60,63,66)
• InChIKey: BETMKECWSGRNAA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 209.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.89
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The IUPAC name of N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (CID 166150438) is N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

What is the SMILES notation for N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The canonical SMILES for N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OCC(=O)Nc1cccc(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The InChIKey is BETMKECWSGRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37F4N7O10/c1-26-45(46(65)35-20-32(72-51(53,54)55)11-13-38(35)61(26)2)48(67)59-31-10-15-40(36(52)19-31)71-49-34-21-41(69-3)42(22-37(34)56-25-57-49)70-24-44(64)58-30-6-4-5-27(18-30)7-8-28-9-12-33-29(17-28)23-62(50(33)68)39-14-16-43(63)60-47(39)66/h4-6,9-13,15,17-22,25,39H,14,16,23-24H2,1-3H3,(H,58,64)(H,59,67)(H,60,63,66).

What are the key properties of N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide has a molecular weight of 983.89 g/mol, XLogP of 7.06, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is sourced from PubChem (CID 166150438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).