2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane

C31H41FN4O2 — CID 172966799

IUPAC2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane
SMILESCC(C)C.CC1=NN=C(c2ccc(CNC(=O)CO/N=C/c3ccc([18F])cc3)cc2)C2CCCCCCC12
InChIInChI=1S/C27H31FN4O2.C4H10/c1-19-24-6-4-2-3-5-7-25(24)27(32-31-19)22-12-8-20(9-13-22)16-29-26(33)18-34-30-17-21-10-14-23(28)15-11-21;1-4(2)3/h8-15,17,24-25H,2-7,16,18H2,1H3,(H,29,33);4H,1-3H3/b30-17+;/i28-1;
InChIKeyJYRSDDLZXSLUQV-XUXQYGSQSA-N
MW519.70 g/mol
LogP6.92
Rot. Bonds7

About 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane

2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane (PubChem CID 172966799) has the molecular formula C31H41FN4O2 and a molecular weight of 519.70 g/mol. Its IUPAC name is 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane.

Molecular Properties

Compound Name2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane
PubChem CID172966799
Molecular FormulaC31H41FN4O2
Molecular Weight519.70 g/mol
Exact Mass519.32
IUPAC Name2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane
SMILESCC(C)C.CC1=NN=C(c2ccc(CNC(=O)CO/N=C/c3ccc([18F])cc3)cc2)C2CCCCCCC12
InChIInChI=1S/C27H31FN4O2.C4H10/c1-19-24-6-4-2-3-5-7-25(24)27(32-31-19)22-12-8-20(9-13-22)16-29-26(33)18-34-30-17-21-10-14-23(28)15-11-21;1-4(2)3/h8-15,17,24-25H,2-7,16,18H2,1H3,(H,29,33);4H,1-3H3/b30-17+;/i28-1;
InChIKeyJYRSDDLZXSLUQV-XUXQYGSQSA-N
XLogP6.92
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane with MolForge

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Related Compounds

[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite
CID 167282063
2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
CID 122594287
N-[(4-methoxyphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705410
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2499843
N-cyclopropyl-2-[(Z)-(4-ethylphenyl)methylideneamino]oxyacetamide
CID 7698887
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650
N-[(4-fluorophenyl)methyl]-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetamide
CID 53136960
N-benzyl-2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetamide
CID 7703253
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
N-[(3-fluoro-4-methylphenyl)methyl]-2-[(E)-(2-methylphenyl)methylideneamino]oxyacetamide
CID 24581795

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane?
The IUPAC name of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane (CID 172966799) is 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane.
What is the SMILES notation for 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane?
The canonical SMILES for 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane is CC(C)C.CC1=NN=C(c2ccc(CNC(=O)CO/N=C/c3ccc([18F])cc3)cc2)C2CCCCCCC12.
What is the InChIKey of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane?
The InChIKey is JYRSDDLZXSLUQV-XUXQYGSQSA-N. The full InChI is InChI=1S/C27H31FN4O2.C4H10/c1-19-24-6-4-2-3-5-7-25(24)27(32-31-19)22-12-8-20(9-13-22)16-29-26(33)18-34-30-17-21-10-14-23(28)15-11-21;1-4(2)3/h8-15,17,24-25H,2-7,16,18H2,1H3,(H,29,33);4H,1-3H3/b30-17+;/i28-1;.
What are the key properties of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane?
2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane has a molecular weight of 519.70 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane is sourced from PubChem (CID 172966799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).