4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol

C22H26FN3O3 — CID 137474350

IUPAC4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1CNC1
InChIInChI=1S/C22H26FN3O3/c23-18-7-15(4-5-20(18)27)16-8-19(26-22-3-1-2-6-28-22)17(10-24)21(9-16)29-13-14-11-25-12-14/h4-5,7-10,14,22,24-27H,1-3,6,11-13H2/b24-10+
InChIKeyRHCYOMBUDABPDS-YSURURNPSA-N
MW399.47 g/mol
LogP3.73
Rot. Bonds7

About 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol

4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol (PubChem CID 137474350) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
PubChem CID137474350
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1CNC1
InChIInChI=1S/C22H26FN3O3/c23-18-7-15(4-5-20(18)27)16-8-19(26-22-3-1-2-6-28-22)17(10-24)21(9-16)29-13-14-11-25-12-14/h4-5,7-10,14,22,24-27H,1-3,6,11-13H2/b24-10+
InChIKeyRHCYOMBUDABPDS-YSURURNPSA-N
XLogP3.73
TPSA86.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
The IUPAC name of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol (CID 137474350) is 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol.
What is the SMILES notation for 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
The canonical SMILES for 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1CNC1.
What is the InChIKey of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
The InChIKey is RHCYOMBUDABPDS-YSURURNPSA-N. The full InChI is InChI=1S/C22H26FN3O3/c23-18-7-15(4-5-20(18)27)16-8-19(26-22-3-1-2-6-28-22)17(10-24)21(9-16)29-13-14-11-25-12-14/h4-5,7-10,14,22,24-27H,1-3,6,11-13H2/b24-10+.
What are the key properties of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol has a molecular weight of 399.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol is sourced from PubChem (CID 137474350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).