1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one

C39H45F2N7O2 — CID 172596627

About 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one

1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 172596627) has the molecular formula C39H45F2N7O2 and a molecular weight of 681.83 g/mol. Its IUPAC name is 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
• PubChem CID: 172596627
• Molecular Formula: C39H45F2N7O2
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.36
• IUPAC Name: 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
• SMILES: CCc1c(F)ccc2cc(=O)[nH]c(-c3c(F)c4nc(OCC56CCCN5CC(C)C6)nc(N5CC6CCC5CN6)c4c4c3=NC(C)C(C)C=4)c12
• InChI: InChI=1S/C39H45F2N7O2/c1-5-26-28(40)10-7-23-14-29(49)44-35(30(23)26)32-33(41)36-31(27-13-21(3)22(4)43-34(27)32)37(48-18-24-8-9-25(48)16-42-24)46-38(45-36)50-19-39-11-6-12-47(39)17-20(2)15-39/h7,10,13-14,20-22,24-25,42H,5-6,8-9,11-12,15-19H2,1-4H3,(H,44,49)
• InChIKey: ZTOQOCGCZPPYNW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 98.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The IUPAC name of 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one (CID 172596627) is 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one.

What is the SMILES notation for 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The canonical SMILES for 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one is CCc1c(F)ccc2cc(=O)[nH]c(-c3c(F)c4nc(OCC56CCCN5CC(C)C6)nc(N5CC6CCC5CN6)c4c4c3=NC(C)C(C)C=4)c12.

What is the InChIKey of 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The InChIKey is ZTOQOCGCZPPYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N7O2/c1-5-26-28(40)10-7-23-14-29(49)44-35(30(23)26)32-33(41)36-31(27-13-21(3)22(4)43-34(27)32)37(48-18-24-8-9-25(48)16-42-24)46-38(45-36)50-19-39-11-6-12-47(39)17-20(2)15-39/h7,10,13-14,20-22,24-25,42H,5-6,8-9,11-12,15-19H2,1-4H3,(H,44,49).

What are the key properties of 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 681.83 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 172596627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).