N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

C53H52F4N8O9 — CID 167228348

About N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (PubChem CID 167228348) has the molecular formula C53H52F4N8O9 and a molecular weight of 1021.04 g/mol. Its IUPAC name is N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• PubChem CID: 167228348
• Molecular Formula: C53H52F4N8O9
• Molecular Weight: 1021.04 g/mol
• Exact Mass: 1020.38
• IUPAC Name: N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• SMILES: COc1cc2c(Cc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OCCCC(=O)N1CCC(CCNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C53H52F4N8O9/c1-29-48(49(68)38-24-35(74-53(55,56)57)9-11-42(38)63(29)2)51(70)61-34-7-6-31(39(54)23-34)22-40-37-25-44(72-3)45(26-41(37)60-28-59-40)73-20-4-5-47(67)64-18-15-30(16-19-64)14-17-58-33-8-10-36-32(21-33)27-65(52(36)71)43-12-13-46(66)62-50(43)69/h6-11,21,23-26,28,30,43,58H,4-5,12-20,22,27H2,1-3H3,(H,61,70)(H,62,66,69)
• InChIKey: FYFNWYMJMMZXKT-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 203.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.04
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The IUPAC name of N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (CID 167228348) is N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

What is the SMILES notation for N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The canonical SMILES for N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is COc1cc2c(Cc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OCCCC(=O)N1CCC(CCNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The InChIKey is FYFNWYMJMMZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F4N8O9/c1-29-48(49(68)38-24-35(74-53(55,56)57)9-11-42(38)63(29)2)51(70)61-34-7-6-31(39(54)23-34)22-40-37-25-44(72-3)45(26-41(37)60-28-59-40)73-20-4-5-47(67)64-18-15-30(16-19-64)14-17-58-33-8-10-36-32(21-33)27-65(52(36)71)43-12-13-46(66)62-50(43)69/h6-11,21,23-26,28,30,43,58H,4-5,12-20,22,27H2,1-3H3,(H,61,70)(H,62,66,69).

What are the key properties of N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide has a molecular weight of 1021.04 g/mol, XLogP of 7.34, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is sourced from PubChem (CID 167228348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).