(2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

C17H18FN3O2S — CID 67167715

IUPAC(2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESO=S(=O)(c1ccc(F)cc1)N1Cc2cccnc2[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C17H18FN3O2S/c18-14-3-5-15(6-4-14)24(22,23)21-10-12-2-1-7-20-17(12)16-9-19-8-13(16)11-21/h1-7,13,16,19H,8-11H2/t13-,16+/m1/s1
InChIKeySWQMLHROZAPIPC-CJNGLKHVSA-N
MW347.42 g/mol
LogP1.73
Rot. Bonds2

About (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

(2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (PubChem CID 67167715) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.

Molecular Properties

Compound Name(2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
PubChem CID67167715
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name(2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESO=S(=O)(c1ccc(F)cc1)N1Cc2cccnc2[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C17H18FN3O2S/c18-14-3-5-15(6-4-14)24(22,23)21-10-12-2-1-7-20-17(12)16-9-19-8-13(16)11-21/h1-7,13,16,19H,8-11H2/t13-,16+/m1/s1
InChIKeySWQMLHROZAPIPC-CJNGLKHVSA-N
XLogP1.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The IUPAC name of (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (CID 67167715) is (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.
What is the SMILES notation for (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The canonical SMILES for (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is O=S(=O)(c1ccc(F)cc1)N1Cc2cccnc2[C@H]2CNC[C@@H]2C1.
What is the InChIKey of (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The InChIKey is SWQMLHROZAPIPC-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-14-3-5-15(6-4-14)24(22,23)21-10-12-2-1-7-20-17(12)16-9-19-8-13(16)11-21/h1-7,13,16,19H,8-11H2/t13-,16+/m1/s1.
What are the key properties of (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
(2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene has a molecular weight of 347.42 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is sourced from PubChem (CID 67167715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).