1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine

C24H24F2N6O — CID 123542705

IUPAC1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccnnc2)C3)cn1
InChIInChI=1S/C24H24F2N6O/c1-2-33-30-23(18-4-5-20(25)21(26)9-18)22-6-3-17(10-27-22)12-31-13-24(14-31)15-32(16-24)19-7-8-28-29-11-19/h3-11H,2,12-16H2,1H3
InChIKeyROTNDQHZYGVZLM-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.26
Rot. Bonds7

About 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine

1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine (PubChem CID 123542705) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
PubChem CID123542705
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccnnc2)C3)cn1
InChIInChI=1S/C24H24F2N6O/c1-2-33-30-23(18-4-5-20(25)21(26)9-18)22-6-3-17(10-27-22)12-31-13-24(14-31)15-32(16-24)19-7-8-28-29-11-19/h3-11H,2,12-16H2,1H3
InChIKeyROTNDQHZYGVZLM-UHFFFAOYSA-N
XLogP3.26
TPSA66.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine (CID 123542705) is 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine is CCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccnnc2)C3)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine?
The InChIKey is ROTNDQHZYGVZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-2-33-30-23(18-4-5-20(25)21(26)9-18)22-6-3-17(10-27-22)12-31-13-24(14-31)15-32(16-24)19-7-8-28-29-11-19/h3-11H,2,12-16H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine?
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine has a molecular weight of 450.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 123542705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).