1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one

C32H32F2N8O2 — CID 171725282

About 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one

1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 171725282) has the molecular formula C32H32F2N8O2 and a molecular weight of 598.66 g/mol. Its IUPAC name is 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
• PubChem CID: 171725282
• Molecular Formula: C32H32F2N8O2
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.26
• IUPAC Name: 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
• SMILES: C#Cc1c(F)ccc2cc(=O)[nH]c(-c3nnc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
• InChI: InChI=1S/C32H32F2N8O2/c1-3-22-23(34)8-5-18-11-24(43)36-28(25(18)22)27-17(2)26-29(40-39-27)30(41-14-20-6-7-21(15-41)35-20)38-31(37-26)44-16-32-9-4-10-42(32)13-19(33)12-32/h1,5,8,11,19-21,35H,4,6-7,9-10,12-16H2,2H3,(H,36,43)/t19-,20?,21?,32+/m1/s1
• InChIKey: JELGPAJNTCZNAZ-CYCBOSICSA-N
• XLogP: 3.25
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

The IUPAC name of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (CID 171725282) is 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.

What is the SMILES notation for 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

The canonical SMILES for 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is C#Cc1c(F)ccc2cc(=O)[nH]c(-c3nnc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12.

What is the InChIKey of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

The InChIKey is JELGPAJNTCZNAZ-CYCBOSICSA-N. The full InChI is InChI=1S/C32H32F2N8O2/c1-3-22-23(34)8-5-18-11-24(43)36-28(25(18)22)27-17(2)26-29(40-39-27)30(41-14-20-6-7-21(15-41)35-20)38-31(37-26)44-16-32-9-4-10-42(32)13-19(33)12-32/h1,5,8,11,19-21,35H,4,6-7,9-10,12-16H2,2H3,(H,36,43)/t19-,20?,21?,32+/m1/s1.

What are the key properties of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 598.66 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-methylpyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 171725282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).