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

C42H46F2N6O3 — CID 166102871

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 166102871) has the molecular formula C42H46F2N6O3 and a molecular weight of 720.87 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166102871
• Molecular Formula: C42H46F2N6O3
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.36
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(NCc4ccc(OC)cc4)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H46F2N6O3/c1-3-31-34(43)13-8-26-18-29(51)19-32(36(26)31)37-35(45-21-25-6-11-30(52-2)12-7-25)20-33-39(38(37)44)47-41(53-24-42-14-4-16-50(42)17-5-15-42)48-40(33)49-22-27-9-10-28(23-49)46-27/h6-8,11-13,18-20,27-28,45-46,51H,3-5,9-10,14-17,21-24H2,1-2H3
• InChIKey: UWDDRTDQKJLMHS-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 95.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 166102871) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(NCc4ccc(OC)cc4)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is UWDDRTDQKJLMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N6O3/c1-3-31-34(43)13-8-26-18-29(51)19-32(36(26)31)37-35(45-21-25-6-11-30(52-2)12-7-25)20-33-39(38(37)44)47-41(53-24-42-14-4-16-50(42)17-5-15-42)48-40(33)49-22-27-9-10-28(23-49)46-27/h6-8,11-13,18-20,27-28,45-46,51H,3-5,9-10,14-17,21-24H2,1-2H3.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 720.87 g/mol, XLogP of 7.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-[(4-methoxyphenyl)methylamino]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166102871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).