N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide

C52H54FN7O9 — CID 156785416

About N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide

N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 156785416) has the molecular formula C52H54FN7O9 and a molecular weight of 940.04 g/mol. Its IUPAC name is N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 156785416
• Molecular Formula: C52H54FN7O9
• Molecular Weight: 940.04 g/mol
• Exact Mass: 939.40
• IUPAC Name: N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• SMILES: CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)c(OC)cc34)c(F)c1)c(C)n2C
• InChI: InChI=1S/C52H54FN7O9/c1-5-31-17-19-39-35(24-31)48(63)46(30(2)59(39)3)50(65)56-33-18-21-41(36(53)25-33)69-51-34-26-42(67-4)43(27-38(34)54-29-55-51)68-23-12-10-8-6-7-9-11-16-44(61)57-37-15-13-14-32-28-60(52(66)47(32)37)40-20-22-45(62)58-49(40)64/h13-15,17-19,21,24-27,29,40H,5-12,16,20,22-23,28H2,1-4H3,(H,56,65)(H,57,61)(H,58,62,64)
• InChIKey: LCWIFDCOMIQYJP-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 200.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.04
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide (CID 156785416) is N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The canonical SMILES for N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide is CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)c(OC)cc34)c(F)c1)c(C)n2C.

What is the InChIKey of N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The InChIKey is LCWIFDCOMIQYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54FN7O9/c1-5-31-17-19-39-35(24-31)48(63)46(30(2)59(39)3)50(65)56-33-18-21-41(36(53)25-33)69-51-34-26-42(67-4)43(27-38(34)54-29-55-51)68-23-12-10-8-6-7-9-11-16-44(61)57-37-15-13-14-32-28-60(52(66)47(32)37)40-20-22-45(62)58-49(40)64/h13-15,17-19,21,24-27,29,40H,5-12,16,20,22-23,28H2,1-4H3,(H,56,65)(H,57,61)(H,58,62,64).

What are the key properties of N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 940.04 g/mol, XLogP of 8.44, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 156785416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).