tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H31FN4O4 — CID 155047235

About tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 155047235) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 155047235
• Molecular Formula: C25H31FN4O4
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.23
• IUPAC Name: tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1cc(C=O)ccc1-c1ccc(N(C)C2CC3CCC(C2F)N3C(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C25H31FN4O4/c1-25(2,3)34-24(32)30-16-7-10-19(30)23(26)20(13-16)29(4)22-11-9-18(27-28-22)17-8-6-15(14-31)12-21(17)33-5/h6,8-9,11-12,14,16,19-20,23H,7,10,13H2,1-5H3
• InChIKey: SAHYIMFQOFNOHT-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 155047235) is tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(C=O)ccc1-c1ccc(N(C)C2CC3CCC(C2F)N3C(=O)OC(C)(C)C)nn1.

What is the InChIKey of tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SAHYIMFQOFNOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-25(2,3)34-24(32)30-16-7-10-19(30)23(26)20(13-16)29(4)22-11-9-18(27-28-22)17-8-6-15(14-31)12-21(17)33-5/h6,8-9,11-12,14,16,19-20,23H,7,10,13H2,1-5H3.

What are the key properties of tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 155047235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).