(1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol

C33H32F2N4O4 — CID 174026156

About (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol

(1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol (PubChem CID 174026156) has the molecular formula C33H32F2N4O4 and a molecular weight of 586.64 g/mol. Its IUPAC name is (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol.

Molecular Properties

• Compound Name: (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol
• PubChem CID: 174026156
• Molecular Formula: C33H32F2N4O4
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.24
• IUPAC Name: (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol
• SMILES: C=C/C(=C/O)N1CC2(CCC(Oc3cc4c(Nc5cc(-c6ccc(F)cc6F)ccc5OC)ncnc4cc3OC)C2)C1
• InChI: InChI=1S/C33H32F2N4O4/c1-4-22(16-40)39-17-33(18-39)10-9-23(15-33)43-31-13-25-27(14-30(31)42-3)36-19-37-32(25)38-28-11-20(5-8-29(28)41-2)24-7-6-21(34)12-26(24)35/h4-8,11-14,16,19,23,40H,1,9-10,15,17-18H2,2-3H3,(H,36,37,38)/b22-16-
• InChIKey: ZRMQQMAYYUGPSC-JWGURIENSA-N
• XLogP: 7.15
• TPSA: 88.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol?

The IUPAC name of (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol (CID 174026156) is (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol.

What is the SMILES notation for (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol?

The canonical SMILES for (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol is C=C/C(=C/O)N1CC2(CCC(Oc3cc4c(Nc5cc(-c6ccc(F)cc6F)ccc5OC)ncnc4cc3OC)C2)C1.

What is the InChIKey of (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol?

The InChIKey is ZRMQQMAYYUGPSC-JWGURIENSA-N. The full InChI is InChI=1S/C33H32F2N4O4/c1-4-22(16-40)39-17-33(18-39)10-9-23(15-33)43-31-13-25-27(14-30(31)42-3)36-19-37-32(25)38-28-11-20(5-8-29(28)41-2)24-7-6-21(34)12-26(24)35/h4-8,11-14,16,19,23,40H,1,9-10,15,17-18H2,2-3H3,(H,36,37,38)/b22-16-.

What are the key properties of (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol?

(1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol has a molecular weight of 586.64 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol is sourced from PubChem (CID 174026156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).