4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C18H19FN2O2S — CID 110663231

IUPAC4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCN2CCCc3cccc1c32
InChIInChI=1S/C18H19FN2O2S/c19-16-8-6-14(7-9-16)13-24(22,23)21-12-11-20-10-2-4-15-3-1-5-17(21)18(15)20/h1,3,5-9H,2,4,10-13H2
InChIKeyDNXNQCCVOZXJGI-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.93
Rot. Bonds3

About 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 110663231) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID110663231
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCN2CCCc3cccc1c32
InChIInChI=1S/C18H19FN2O2S/c19-16-8-6-14(7-9-16)13-24(22,23)21-12-11-20-10-2-4-15-3-1-5-17(21)18(15)20/h1,3,5-9H,2,4,10-13H2
InChIKeyDNXNQCCVOZXJGI-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 110663231) is 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is O=S(=O)(Cc1ccc(F)cc1)N1CCN2CCCc3cccc1c32.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is DNXNQCCVOZXJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c19-16-8-6-14(7-9-16)13-24(22,23)21-12-11-20-10-2-4-15-3-1-5-17(21)18(15)20/h1,3,5-9H,2,4,10-13H2.
What are the key properties of 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 346.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 110663231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).