2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane

C19H28FN3O6 — CID 145024463

IUPAC2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane
SMILESCC1C(=O)OC2C3OC4(CCC(C(F)(C=O)N=[N+]=[N-])CC4)OC3OC12.CCCC
InChIInChI=1S/C15H18FN3O6.C4H10/c1-7-9-10(22-12(7)21)11-13(23-9)25-14(24-11)4-2-8(3-5-14)15(16,6-20)18-19-17;1-3-4-2/h6-11,13H,2-5H2,1H3;3-4H2,1-2H3
InChIKeyFUKCIFIGIBQLRF-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.56
Rot. Bonds4

About 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane

2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane (PubChem CID 145024463) has the molecular formula C19H28FN3O6 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane.

Molecular Properties

Compound Name2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane
PubChem CID145024463
Molecular FormulaC19H28FN3O6
Molecular Weight413.45 g/mol
Exact Mass413.20
IUPAC Name2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane
SMILESCC1C(=O)OC2C3OC4(CCC(C(F)(C=O)N=[N+]=[N-])CC4)OC3OC12.CCCC
InChIInChI=1S/C15H18FN3O6.C4H10/c1-7-9-10(22-12(7)21)11-13(23-9)25-14(24-11)4-2-8(3-5-14)15(16,6-20)18-19-17;1-3-4-2/h6-11,13H,2-5H2,1H3;3-4H2,1-2H3
InChIKeyFUKCIFIGIBQLRF-UHFFFAOYSA-N
XLogP3.56
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane?
The IUPAC name of 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane (CID 145024463) is 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane.
What is the SMILES notation for 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane?
The canonical SMILES for 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane is CC1C(=O)OC2C3OC4(CCC(C(F)(C=O)N=[N+]=[N-])CC4)OC3OC12.CCCC.
What is the InChIKey of 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane?
The InChIKey is FUKCIFIGIBQLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O6.C4H10/c1-7-9-10(22-12(7)21)11-13(23-9)25-14(24-11)4-2-8(3-5-14)15(16,6-20)18-19-17;1-3-4-2/h6-11,13H,2-5H2,1H3;3-4H2,1-2H3.
What are the key properties of 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane?
2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane has a molecular weight of 413.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-fluoro-2-(9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)acetaldehyde;butane is sourced from PubChem (CID 145024463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).