9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione

C23H28FNO2S — CID 139477242

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(SC(C)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H28FNO2S/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(26)13-23(14-20(22)27)7-9-25(10-8-23)28-17(4)24/h11-12,17,22H,7-10,13-14H2,1-4H3
InChIKeyJUBZQHXOOUOYMY-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.74
Rot. Bonds3

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477242) has the molecular formula C23H28FNO2S and a molecular weight of 401.55 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477242
Molecular FormulaC23H28FNO2S
Molecular Weight401.55 g/mol
Exact Mass401.18
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(SC(C)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H28FNO2S/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(26)13-23(14-20(22)27)7-9-25(10-8-23)28-17(4)24/h11-12,17,22H,7-10,13-14H2,1-4H3
InChIKeyJUBZQHXOOUOYMY-UHFFFAOYSA-N
XLogP4.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139477242) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(SC(C)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is JUBZQHXOOUOYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2S/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(26)13-23(14-20(22)27)7-9-25(10-8-23)28-17(4)24/h11-12,17,22H,7-10,13-14H2,1-4H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 401.55 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).