5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

C22H26FNO2S2 — CID 123510336

IUPAC5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCCC12C3CCC(C3)C1C(=O)C(=C(SC)SC)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FNO2S2/c1-4-22-15-8-7-14(11-15)18(22)19(25)17(21(27-2)28-3)20(26)24(22)12-13-5-9-16(23)10-6-13/h5-6,9-10,14-15,18H,4,7-8,11-12H2,1-3H3
InChIKeyXKSJGIDBTDIAKP-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.87
Rot. Bonds5

About 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 123510336) has the molecular formula C22H26FNO2S2 and a molecular weight of 419.59 g/mol. Its IUPAC name is 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

Compound Name5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
PubChem CID123510336
Molecular FormulaC22H26FNO2S2
Molecular Weight419.59 g/mol
Exact Mass419.14
IUPAC Name5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCCC12C3CCC(C3)C1C(=O)C(=C(SC)SC)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FNO2S2/c1-4-22-15-8-7-14(11-15)18(22)19(25)17(21(27-2)28-3)20(26)24(22)12-13-5-9-16(23)10-6-13/h5-6,9-10,14-15,18H,4,7-8,11-12H2,1-3H3
InChIKeyXKSJGIDBTDIAKP-UHFFFAOYSA-N
XLogP4.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(1R,8S)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 69675307
(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 90885182
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91349109
2-Ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 123279760
(1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 143912315

Frequently Asked Questions

What is the IUPAC name of 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The IUPAC name of 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 123510336) is 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.
What is the SMILES notation for 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The canonical SMILES for 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is CCC12C3CCC(C3)C1C(=O)C(=C(SC)SC)C(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The InChIKey is XKSJGIDBTDIAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2S2/c1-4-22-15-8-7-14(11-15)18(22)19(25)17(21(27-2)28-3)20(26)24(22)12-13-5-9-16(23)10-6-13/h5-6,9-10,14-15,18H,4,7-8,11-12H2,1-3H3.
What are the key properties of 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 419.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 123510336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).