4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

C59H61F2N7O10 — CID 123171608

About 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (PubChem CID 123171608) has the molecular formula C59H61F2N7O10 and a molecular weight of 1066.17 g/mol. Its IUPAC name is 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• PubChem CID: 123171608
• Molecular Formula: C59H61F2N7O10
• Molecular Weight: 1066.17 g/mol
• Exact Mass: 1065.44
• IUPAC Name: 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• SMILES: COc1cc2c(Oc3ccc4[nH]c(C)c(C5OCC56CCN(C(=O)CCCOc5cc7ncnc(Oc8ccc9[nH]c(C)cc9c8F)c7cc5OC)CC6)c4c3F)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
• InChI: InChI=1S/C59H61F2N7O10/c1-34-25-37-39(65-34)9-11-44(54(37)60)78-57-38-27-47(72-4)49(29-42(38)63-33-64-57)75-24-6-8-51(70)68-21-16-59(17-22-68)32-76-56(59)52-35(2)66-40-10-12-45(55(61)53(40)52)77-43-13-18-62-41-28-48(46(71-3)26-36(41)43)74-23-5-7-50(69)67-19-14-58(15-20-67)30-73-31-58/h9-13,18,25-29,33,56,65-66H,5-8,14-17,19-24,30-32H2,1-4H3
• InChIKey: SKOUPVQWBUIEOC-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 184.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.17
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The IUPAC name of 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (CID 123171608) is 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

What is the SMILES notation for 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The canonical SMILES for 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is COc1cc2c(Oc3ccc4[nH]c(C)c(C5OCC56CCN(C(=O)CCCOc5cc7ncnc(Oc8ccc9[nH]c(C)cc9c8F)c7cc5OC)CC6)c4c3F)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.

What is the InChIKey of 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The InChIKey is SKOUPVQWBUIEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61F2N7O10/c1-34-25-37-39(65-34)9-11-44(54(37)60)78-57-38-27-47(72-4)49(29-42(38)63-33-64-57)75-24-6-8-51(70)68-21-16-59(17-22-68)32-76-56(59)52-35(2)66-40-10-12-45(55(61)53(40)52)77-43-13-18-62-41-28-48(46(71-3)26-36(41)43)74-23-5-7-50(69)67-19-14-58(15-20-67)30-73-31-58/h9-13,18,25-29,33,56,65-66H,5-8,14-17,19-24,30-32H2,1-4H3.

What are the key properties of 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one has a molecular weight of 1066.17 g/mol, XLogP of 10.97, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-fluoro-3-[7-[4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-indol-5-yl]oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is sourced from PubChem (CID 123171608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).