(11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

C20H20F2N2S — CID 21302569

IUPAC(11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESFc1cccc(F)c1-c1ccc2c3c1[C@H]1CNCC[C@H]1N3CCCS2
InChIInChI=1S/C20H20F2N2S/c21-14-3-1-4-15(22)19(14)12-5-6-17-20-18(12)13-11-23-8-7-16(13)24(20)9-2-10-25-17/h1,3-6,13,16,23H,2,7-11H2/t13-,16+/m0/s1
InChIKeyWTIXMBHBBAZGIS-XJKSGUPXSA-N
MW358.46 g/mol
LogP4.39
Rot. Bonds1

About (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

(11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (PubChem CID 21302569) has the molecular formula C20H20F2N2S and a molecular weight of 358.46 g/mol. Its IUPAC name is (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.

Molecular Properties

Compound Name(11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
PubChem CID21302569
Molecular FormulaC20H20F2N2S
Molecular Weight358.46 g/mol
Exact Mass358.13
IUPAC Name(11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESFc1cccc(F)c1-c1ccc2c3c1[C@H]1CNCC[C@H]1N3CCCS2
InChIInChI=1S/C20H20F2N2S/c21-14-3-1-4-15(22)19(14)12-5-6-17-20-18(12)13-11-23-8-7-16(13)24(20)9-2-10-25-17/h1,3-6,13,16,23H,2,7-11H2/t13-,16+/m0/s1
InChIKeyWTIXMBHBBAZGIS-XJKSGUPXSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The IUPAC name of (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (CID 21302569) is (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.
What is the SMILES notation for (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The canonical SMILES for (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is Fc1cccc(F)c1-c1ccc2c3c1[C@H]1CNCC[C@H]1N3CCCS2.
What is the InChIKey of (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The InChIKey is WTIXMBHBBAZGIS-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H20F2N2S/c21-14-3-1-4-15(22)19(14)12-5-6-17-20-18(12)13-11-23-8-7-16(13)24(20)9-2-10-25-17/h1,3-6,13,16,23H,2,7-11H2/t13-,16+/m0/s1.
What are the key properties of (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
(11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene has a molecular weight of 358.46 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-2-(2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is sourced from PubChem (CID 21302569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).