2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde

C21H22FN3O4 — CID 155086729

IUPAC2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde
SMILES[H]/N=C/c1cccc(COC2CN(C(=O)c3cc(NC)c(OCC=O)cc3F)C2)c1
InChIInChI=1S/C21H22FN3O4/c1-24-19-8-17(18(22)9-20(19)28-6-5-26)21(27)25-11-16(12-25)29-13-15-4-2-3-14(7-15)10-23/h2-5,7-10,16,23-24H,6,11-13H2,1H3/b23-10+
InChIKeyXPVQIJXPUYPTCK-AUEPDCJTSA-N
MW399.42 g/mol
LogP2.48
Rot. Bonds9

About 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde

2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde (PubChem CID 155086729) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde
PubChem CID155086729
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde
SMILES[H]/N=C/c1cccc(COC2CN(C(=O)c3cc(NC)c(OCC=O)cc3F)C2)c1
InChIInChI=1S/C21H22FN3O4/c1-24-19-8-17(18(22)9-20(19)28-6-5-26)21(27)25-11-16(12-25)29-13-15-4-2-3-14(7-15)10-23/h2-5,7-10,16,23-24H,6,11-13H2,1H3/b23-10+
InChIKeyXPVQIJXPUYPTCK-AUEPDCJTSA-N
XLogP2.48
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde?
The IUPAC name of 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde (CID 155086729) is 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde.
What is the SMILES notation for 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde?
The canonical SMILES for 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde is [H]/N=C/c1cccc(COC2CN(C(=O)c3cc(NC)c(OCC=O)cc3F)C2)c1.
What is the InChIKey of 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde?
The InChIKey is XPVQIJXPUYPTCK-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-24-19-8-17(18(22)9-20(19)28-6-5-26)21(27)25-11-16(12-25)29-13-15-4-2-3-14(7-15)10-23/h2-5,7-10,16,23-24H,6,11-13H2,1H3/b23-10+.
What are the key properties of 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde?
2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde has a molecular weight of 399.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde is sourced from PubChem (CID 155086729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).