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

C47H41F4N7O10 — CID 166150488

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

N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (PubChem CID 166150488) has the molecular formula C47H41F4N7O10 and a molecular weight of 939.88 g/mol. Its IUPAC name is N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
• PubChem CID: 166150488
• Molecular Formula: C47H41F4N7O10
• Molecular Weight: 939.88 g/mol
• Exact Mass: 939.29
• IUPAC Name: N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-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)ncnc2cc1OCCCCCC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C47H41F4N7O10/c1-24-41(42(61)31-19-28(68-47(49,50)51)10-12-34(31)57(24)2)44(63)55-27-9-14-36(32(48)18-27)67-45-30-20-37(65-3)38(21-33(30)52-23-53-45)66-16-6-4-5-7-39(59)54-26-8-11-29-25(17-26)22-58(46(29)64)35-13-15-40(60)56-43(35)62/h8-12,14,17-21,23,35H,4-7,13,15-16,22H2,1-3H3,(H,54,59)(H,55,63)(H,56,60,62)
• InChIKey: YELHRJFAXFCLRT-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 209.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.88
LogP ≤ 5	7.22
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The IUPAC name of N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (CID 166150488) is N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?

The canonical SMILES for N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-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)ncnc2cc1OCCCCCC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is YELHRJFAXFCLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41F4N7O10/c1-24-41(42(61)31-19-28(68-47(49,50)51)10-12-34(31)57(24)2)44(63)55-27-9-14-36(32(48)18-27)67-45-30-20-37(65-3)38(21-33(30)52-23-53-45)66-16-6-4-5-7-39(59)54-26-8-11-29-25(17-26)22-58(46(29)64)35-13-15-40(60)56-43(35)62/h8-12,14,17-21,23,35H,4-7,13,15-16,22H2,1-3H3,(H,54,59)(H,55,63)(H,56,60,62).

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

N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide has a molecular weight of 939.88 g/mol, XLogP of 7.22, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is sourced from PubChem (CID 166150488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).