4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol

C35H34F3N5O — CID 170006051

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 170006051) has the molecular formula C35H34F3N5O and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
• PubChem CID: 170006051
• Molecular Formula: C35H34F3N5O
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(C#CC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H34F3N5O/c1-2-20-5-3-6-21-13-25(44)14-26(30(20)21)31-28(37)15-27-33(32(31)38)40-29(9-11-35-10-4-12-43(35)17-22(36)16-35)41-34(27)42-18-23-7-8-24(19-42)39-23/h3,5-6,13-15,22-24,39,44H,2,4,7-8,10,12,16-19H2,1H3
• InChIKey: UJGNRKPINZGBGU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol (CID 170006051) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(C#CC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

The InChIKey is UJGNRKPINZGBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O/c1-2-20-5-3-6-21-13-25(44)14-26(30(20)21)31-28(37)15-27-33(32(31)38)40-29(9-11-35-10-4-12-43(35)17-22(36)16-35)41-34(27)42-18-23-7-8-24(19-42)39-23/h3,5-6,13-15,22-24,39,44H,2,4,7-8,10,12,16-19H2,1H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 597.69 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]quinazolin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 170006051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).