N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

C51H44F4N8O11 — CID 175806276

About N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (PubChem CID 175806276) has the molecular formula C51H44F4N8O11 and a molecular weight of 1020.95 g/mol. Its IUPAC name is N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• PubChem CID: 175806276
• Molecular Formula: C51H44F4N8O11
• Molecular Weight: 1020.95 g/mol
• Exact Mass: 1020.31
• IUPAC Name: N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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)N1CCC2(CC1)CN(C(=O)c1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C51H44F4N8O11/c1-26-43(44(66)33-18-30(74-51(53,54)55)6-8-36(33)60(26)2)46(68)58-29-5-10-38(34(52)17-29)73-47-32-19-39(71-3)40(20-35(32)56-25-57-47)72-22-42(65)61-14-12-50(13-15-61)23-62(24-50)48(69)27-4-7-31-28(16-27)21-63(49(31)70)37-9-11-41(64)59-45(37)67/h4-8,10,16-20,25,37H,9,11-15,21-24H2,1-3H3,(H,58,68)(H,59,64,67)
• InChIKey: JRWNDFBQNIPNGY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 220.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.95
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (CID 175806276) is N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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)N1CCC2(CC1)CN(C(=O)c1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2.

What is the InChIKey of N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The InChIKey is JRWNDFBQNIPNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44F4N8O11/c1-26-43(44(66)33-18-30(74-51(53,54)55)6-8-36(33)60(26)2)46(68)58-29-5-10-38(34(52)17-29)73-47-32-19-39(71-3)40(20-35(32)56-25-57-47)72-22-42(65)61-14-12-50(13-15-61)23-62(24-50)48(69)27-4-7-31-28(16-27)21-63(49(31)70)37-9-11-41(64)59-45(37)67/h4-8,10,16-20,25,37H,9,11-15,21-24H2,1-3H3,(H,58,68)(H,59,64,67).

What are the key properties of N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide has a molecular weight of 1020.95 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is sourced from PubChem (CID 175806276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).