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

C37H42F3N5O2 — CID 170005994

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

4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol (PubChem CID 170005994) has the molecular formula C37H42F3N5O2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol
• PubChem CID: 170005994
• Molecular Formula: C37H42F3N5O2
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.33
• IUPAC Name: 4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(Cc3c(F)cc4c(N5CC6(C)CCC(C)(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H42F3N5O2/c1-4-22-7-5-8-23-13-26(46)14-24(30(22)23)15-27-29(39)16-28-32(31(27)40)41-34(47-21-37-9-6-12-45(37)18-25(38)17-37)42-33(28)44-19-35(2)10-11-36(3,20-44)43-35/h5,7-8,13-14,16,25,43,46H,4,6,9-12,15,17-21H2,1-3H3
• InChIKey: JBGYCTSASAEVNJ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol (CID 170005994) is 4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol.

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

The canonical SMILES for 4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(Cc3c(F)cc4c(N5CC6(C)CCC(C)(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

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

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

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

4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol has a molecular weight of 645.77 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]methyl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 170005994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).