8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one

C32H32ClF3N6O2 — CID 175638706

About 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one

8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one (PubChem CID 175638706) has the molecular formula C32H32ClF3N6O2 and a molecular weight of 625.10 g/mol. Its IUPAC name is 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one
• PubChem CID: 175638706
• Molecular Formula: C32H32ClF3N6O2
• Molecular Weight: 625.10 g/mol
• Exact Mass: 624.22
• IUPAC Name: 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one
• SMILES: C[C@@]12CC[C@H](CN(c3nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5[nH]c(=O)cc6cccc(Cl)c56)c(F)cc34)C1)N2
• InChI: InChI=1S/C32H32ClF3N6O2/c1-31-8-6-19(40-31)14-41(15-31)29-20-11-22(35)25(28-24-17(10-23(43)37-28)4-2-5-21(24)33)26(36)27(20)38-30(39-29)44-16-32-7-3-9-42(32)13-18(34)12-32/h2,4-5,10-11,18-19,40H,3,6-9,12-16H2,1H3,(H,37,43)/t18-,19-,31-,32?/m1/s1
• InChIKey: PXXJRVUTGCGJMK-DFWQBONCSA-N
• XLogP: 5.36
• TPSA: 86.38 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	625.10
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one?

The IUPAC name of 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one (CID 175638706) is 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one.

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

The canonical SMILES for 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one is C[C@@]12CC[C@H](CN(c3nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5[nH]c(=O)cc6cccc(Cl)c56)c(F)cc34)C1)N2.

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

The InChIKey is PXXJRVUTGCGJMK-DFWQBONCSA-N. The full InChI is InChI=1S/C32H32ClF3N6O2/c1-31-8-6-19(40-31)14-41(15-31)29-20-11-22(35)25(28-24-17(10-23(43)37-28)4-2-5-21(24)33)26(36)27(20)38-30(39-29)44-16-32-7-3-9-42(32)13-18(34)12-32/h2,4-5,10-11,18-19,40H,3,6-9,12-16H2,1H3,(H,37,43)/t18-,19-,31-,32?/m1/s1.

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

8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one has a molecular weight of 625.10 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 175638706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).