3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile

C23H25FN4O3 — CID 137474355

IUPAC3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1(C#N)CNC1
InChIInChI=1S/C23H25FN4O3/c24-18-7-15(4-5-20(18)29)16-8-19(28-22-3-1-2-6-30-22)17(10-25)21(9-16)31-14-23(11-26)12-27-13-23/h4-5,7-10,22,25,27-29H,1-3,6,12-14H2/b25-10+
InChIKeyRQMFOSAOVRPZNO-KIBLKLHPSA-N
MW424.48 g/mol
LogP3.63
Rot. Bonds7

About 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile

3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile (PubChem CID 137474355) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile
PubChem CID137474355
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1(C#N)CNC1
InChIInChI=1S/C23H25FN4O3/c24-18-7-15(4-5-20(18)29)16-8-19(28-22-3-1-2-6-30-22)17(10-25)21(9-16)31-14-23(11-26)12-27-13-23/h4-5,7-10,22,25,27-29H,1-3,6,12-14H2/b25-10+
InChIKeyRQMFOSAOVRPZNO-KIBLKLHPSA-N
XLogP3.63
TPSA110.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile?
The IUPAC name of 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile (CID 137474355) is 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile?
The canonical SMILES for 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1(C#N)CNC1.
What is the InChIKey of 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile?
The InChIKey is RQMFOSAOVRPZNO-KIBLKLHPSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-18-7-15(4-5-20(18)29)16-8-19(28-22-3-1-2-6-30-22)17(10-25)21(9-16)31-14-23(11-26)12-27-13-23/h4-5,7-10,22,25,27-29H,1-3,6,12-14H2/b25-10+.
What are the key properties of 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile?
3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile has a molecular weight of 424.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile is sourced from PubChem (CID 137474355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).