N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine

C40H44FN5O3S — CID 139514203

About N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine

N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine (PubChem CID 139514203) has the molecular formula C40H44FN5O3S and a molecular weight of 693.89 g/mol. Its IUPAC name is N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine.

Molecular Properties

• Compound Name: N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine
• PubChem CID: 139514203
• Molecular Formula: C40H44FN5O3S
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.31
• IUPAC Name: N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine
• SMILES: CCc1c(F)cccc1Cc1c(CC2CCCCS(=O)(=O)CC2)nc2c(N=C(c3ccccc3)c3ccccc3)cc(N3CCOCC3)nn12
• InChI: InChI=1S/C40H44FN5O3S/c1-2-33-32(17-11-18-34(33)41)27-37-35(26-29-12-9-10-24-50(47,48)25-19-29)43-40-36(28-38(44-46(37)40)45-20-22-49-23-21-45)42-39(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11,13-18,28-29H,2,9-10,12,19-27H2,1H3
• InChIKey: NAIZTXCQOSKCQF-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 89.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine?

The IUPAC name of N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine (CID 139514203) is N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine.

What is the SMILES notation for N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine?

The canonical SMILES for N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine is CCc1c(F)cccc1Cc1c(CC2CCCCS(=O)(=O)CC2)nc2c(N=C(c3ccccc3)c3ccccc3)cc(N3CCOCC3)nn12.

What is the InChIKey of N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine?

The InChIKey is NAIZTXCQOSKCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN5O3S/c1-2-33-32(17-11-18-34(33)41)27-37-35(26-29-12-9-10-24-50(47,48)25-19-29)43-40-36(28-38(44-46(37)40)45-20-22-49-23-21-45)42-39(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11,13-18,28-29H,2,9-10,12,19-27H2,1H3.

What are the key properties of N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine?

N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine has a molecular weight of 693.89 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1,1-dioxothiocan-4-yl)methyl]-3-[(2-ethyl-3-fluorophenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-1,1-diphenylmethanimine is sourced from PubChem (CID 139514203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).