4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C34H36F3N5O2 — CID 166102758

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 166102758) has the molecular formula C34H36F3N5O2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166102758
• Molecular Formula: C34H36F3N5O2
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C6CCC5CNC6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C34H36F3N5O2/c1-2-23-26(35)8-5-19-13-22(43)14-24(28(19)23)29-27(36)15-25-31(30(29)37)39-33(44-18-34-9-3-11-41(34)12-4-10-34)40-32(25)42-20-6-7-21(42)17-38-16-20/h5,8,13-15,20-21,38,43H,2-4,6-7,9-12,16-18H2,1H3
• InChIKey: YIOVUYYYGDCPKJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 166102758) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C6CCC5CNC6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is YIOVUYYYGDCPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O2/c1-2-23-26(35)8-5-19-13-22(43)14-24(28(19)23)29-27(36)15-25-31(30(29)37)39-33(44-18-34-9-3-11-41(34)12-4-10-34)40-32(25)42-20-6-7-21(42)17-38-16-20/h5,8,13-15,20-21,38,43H,2-4,6-7,9-12,16-18H2,1H3.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 603.69 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166102758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).