5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one

C34H38F2N6O3 — CID 167241869

About 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one

5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one (PubChem CID 167241869) has the molecular formula C34H38F2N6O3 and a molecular weight of 616.71 g/mol. Its IUPAC name is 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

• Compound Name: 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one
• PubChem CID: 167241869
• Molecular Formula: C34H38F2N6O3
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.30
• IUPAC Name: 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one
• SMILES: CCc1c(F)ccc2cc(O)cc(-n3ncc4c(C5CC6CNCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)cc4c3=O)c12
• InChI: InChI=1S/C34H38F2N6O3/c1-2-25-28(36)5-4-19-10-24(43)11-29(31(19)25)42-33(44)26-12-30(45-18-34-6-3-7-41(34)17-21(35)13-34)40-32(27(26)16-38-42)20-8-22-14-37-15-23(9-20)39-22/h4-5,10-12,16,20-23,37,39,43H,2-3,6-9,13-15,17-18H2,1H3/t20?,21-,22?,23?,34+/m1/s1
• InChIKey: JNDZZAYWKIKXAS-WFHRRNKYSA-N
• XLogP: 4.10
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

The IUPAC name of 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one (CID 167241869) is 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one.

What is the SMILES notation for 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

The canonical SMILES for 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one is CCc1c(F)ccc2cc(O)cc(-n3ncc4c(C5CC6CNCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)cc4c3=O)c12.

What is the InChIKey of 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

The InChIKey is JNDZZAYWKIKXAS-WFHRRNKYSA-N. The full InChI is InChI=1S/C34H38F2N6O3/c1-2-25-28(36)5-4-19-10-24(43)11-29(31(19)25)42-33(44)26-12-30(45-18-34-6-3-7-41(34)17-21(35)13-34)40-32(27(26)16-38-42)20-8-22-14-37-15-23(9-20)39-22/h4-5,10-12,16,20-23,37,39,43H,2-3,6-9,13-15,17-18H2,1H3/t20?,21-,22?,23?,34+/m1/s1.

What are the key properties of 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one has a molecular weight of 616.71 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 167241869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).