4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile

C25H28FN3O3S — CID 24886527

About 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile

4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile (PubChem CID 24886527) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile
• PubChem CID: 24886527
• Molecular Formula: C25H28FN3O3S
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.18
• IUPAC Name: 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile
• SMILES: CSCN1CC2(CCN(CCC(Oc3ccc(C#N)cc3)c3ccc(F)cc3)CC2)OC1=O
• InChI: InChI=1S/C25H28FN3O3S/c1-33-18-29-17-25(32-24(29)30)11-14-28(15-12-25)13-10-23(20-4-6-21(26)7-5-20)31-22-8-2-19(16-27)3-9-22/h2-9,23H,10-15,17-18H2,1H3
• InChIKey: HOLJAZXZDHGIFF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 65.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile?

The IUPAC name of 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile (CID 24886527) is 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile.

What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile?

The canonical SMILES for 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile is CSCN1CC2(CCN(CCC(Oc3ccc(C#N)cc3)c3ccc(F)cc3)CC2)OC1=O.

What is the InChIKey of 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile?

The InChIKey is HOLJAZXZDHGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-33-18-29-17-25(32-24(29)30)11-14-28(15-12-25)13-10-23(20-4-6-21(26)7-5-20)31-22-8-2-19(16-27)3-9-22/h2-9,23H,10-15,17-18H2,1H3.

What are the key properties of 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile?

4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile has a molecular weight of 469.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile is sourced from PubChem (CID 24886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).