(1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

C20H22FNO2S2 — CID 143912315

IUPAC(1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCSC(SC)=C1C(=O)[C@@H]2C3CC[C@H](C3)[C@@H]2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H22FNO2S2/c1-25-20(26-2)16-18(23)15-12-5-6-13(9-12)17(15)22(19(16)24)10-11-3-7-14(21)8-4-11/h3-4,7-8,12-13,15,17H,5-6,9-10H2,1-2H3/t12?,13-,15-,17+/m1/s1
InChIKeyQTCFDBPAWFDBQK-XTKWBPSRSA-N
MW391.53 g/mol
LogP4.09
Rot. Bonds4

About (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

(1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 143912315) has the molecular formula C20H22FNO2S2 and a molecular weight of 391.53 g/mol. Its IUPAC name is (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

Compound Name(1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
PubChem CID143912315
Molecular FormulaC20H22FNO2S2
Molecular Weight391.53 g/mol
Exact Mass391.11
IUPAC Name(1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCSC(SC)=C1C(=O)[C@@H]2C3CC[C@H](C3)[C@@H]2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H22FNO2S2/c1-25-20(26-2)16-18(23)15-12-5-6-13(9-12)17(15)22(19(16)24)10-11-3-7-14(21)8-4-11/h3-4,7-8,12-13,15,17H,5-6,9-10H2,1-2H3/t12?,13-,15-,17+/m1/s1
InChIKeyQTCFDBPAWFDBQK-XTKWBPSRSA-N
XLogP4.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.09
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
5-[Bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 123510336

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The IUPAC name of (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 143912315) is (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.
What is the SMILES notation for (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The canonical SMILES for (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is CSC(SC)=C1C(=O)[C@@H]2C3CC[C@H](C3)[C@@H]2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The InChIKey is QTCFDBPAWFDBQK-XTKWBPSRSA-N. The full InChI is InChI=1S/C20H22FNO2S2/c1-25-20(26-2)16-18(23)15-12-5-6-13(9-12)17(15)22(19(16)24)10-11-3-7-14(21)8-4-11/h3-4,7-8,12-13,15,17H,5-6,9-10H2,1-2H3/t12?,13-,15-,17+/m1/s1.
What are the key properties of (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
(1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 391.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 143912315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).