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

C37H42F3N5O2 — CID 167238511

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 167238511) has the molecular formula C37H42F3N5O2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 167238511
• Molecular Formula: C37H42F3N5O2
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.33
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(CCC56CCCN5C(COC)CC6)nc4c3F)c12
• InChI: InChI=1S/C37H42F3N5O2/c1-3-26-29(38)8-5-21-15-25(46)16-27(32(21)26)33-30(39)17-28-35(34(33)40)42-31(43-36(28)44-18-22-6-7-23(19-44)41-22)10-13-37-11-4-14-45(37)24(9-12-37)20-47-2/h5,8,15-17,22-24,41,46H,3-4,6-7,9-14,18-20H2,1-2H3
• InChIKey: RODSIVOZOYWTDE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	6.65
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-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 167238511) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]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)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(CCC56CCCN5C(COC)CC6)nc4c3F)c12.

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

The InChIKey is RODSIVOZOYWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N5O2/c1-3-26-29(38)8-5-21-15-25(46)16-27(32(21)26)33-30(39)17-28-35(34(33)40)42-31(43-36(28)44-18-22-6-7-23(19-44)41-22)10-13-37-11-4-14-45(37)24(9-12-37)20-47-2/h5,8,15-17,22-24,41,46H,3-4,6-7,9-14,18-20H2,1-2H3.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 645.77 g/mol, XLogP of 6.65, 8 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-3-yl)-6,8-difluoro-2-[2-[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167238511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).