[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol

C36H35F3N6O3 — CID 176874401

About [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol

[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol (PubChem CID 176874401) has the molecular formula C36H35F3N6O3 and a molecular weight of 656.71 g/mol. Its IUPAC name is [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol.

Molecular Properties

• Compound Name: [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol
• PubChem CID: 176874401
• Molecular Formula: C36H35F3N6O3
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.27
• IUPAC Name: [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3cc4nc(OCC56CCCN5CC(OC(F)F)C6)nc(N5CC6C=CC(C5)N6)c4cc3CO)c12
• InChI: InChI=1S/C36H35F3N6O3/c1-2-26-30(37)7-4-20-10-22(40)12-28(32(20)26)27-13-31-29(11-21(27)18-46)33(44-15-23-5-6-24(16-44)41-23)43-35(42-31)47-19-36-8-3-9-45(36)17-25(14-36)48-34(38)39/h1,4-7,10-13,23-25,34,41,46H,3,8-9,14-19,40H2
• InChIKey: NMYDWHHSFSRWID-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol?

The IUPAC name of [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol (CID 176874401) is [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol.

What is the SMILES notation for [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol?

The canonical SMILES for [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol is C#Cc1c(F)ccc2cc(N)cc(-c3cc4nc(OCC56CCCN5CC(OC(F)F)C6)nc(N5CC6C=CC(C5)N6)c4cc3CO)c12.

What is the InChIKey of [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol?

The InChIKey is NMYDWHHSFSRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N6O3/c1-2-26-30(37)7-4-20-10-22(40)12-28(32(20)26)27-13-31-29(11-21(27)18-46)33(44-15-23-5-6-24(16-44)41-23)43-35(42-31)47-19-36-8-3-9-45(36)17-25(14-36)48-34(38)39/h1,4-7,10-13,23-25,34,41,46H,3,8-9,14-19,40H2.

What are the key properties of [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol?

[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol has a molecular weight of 656.71 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[2-(difluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-6-yl]methanol is sourced from PubChem (CID 176874401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).