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

C32H30F5N5O2 — CID 166102535

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 166102535) has the molecular formula C32H30F5N5O2 and a molecular weight of 611.62 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 166102535
• Molecular Formula: C32H30F5N5O2
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.23
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: Oc1cc(-c2c(F)cc3c(N4C5CCC4CNC5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C32H30F5N5O2/c33-17-11-32(6-1-7-41(32)14-17)15-44-31-39-29-22(30(40-31)42-18-3-4-19(42)13-38-12-18)10-24(35)26(28(29)37)21-9-20(43)8-16-2-5-23(34)27(36)25(16)21/h2,5,8-10,17-19,38,43H,1,3-4,6-7,11-15H2/t17-,18?,19?,32?/m1/s1
• InChIKey: HERROZSMCDZIKQ-NUFPESBBSA-N
• XLogP: 5.61
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	5.61
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-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 166102535) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol is Oc1cc(-c2c(F)cc3c(N4C5CCC4CNC5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1.

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

The InChIKey is HERROZSMCDZIKQ-NUFPESBBSA-N. The full InChI is InChI=1S/C32H30F5N5O2/c33-17-11-32(6-1-7-41(32)14-17)15-44-31-39-29-22(30(40-31)42-18-3-4-19(42)13-38-12-18)10-24(35)26(28(29)37)21-9-20(43)8-16-2-5-23(34)27(36)25(16)21/h2,5,8-10,17-19,38,43H,1,3-4,6-7,11-15H2/t17-,18?,19?,32?/m1/s1.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 611.62 g/mol, XLogP of 5.61, 5 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-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 166102535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).