1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene

C17H14F3NS — CID 15628565

IUPAC1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
SMILESCC12NC(Cc3ccc(SC(F)(F)F)cc31)c1ccccc12
InChIInChI=1S/C17H14F3NS/c1-16-13-5-3-2-4-12(13)15(21-16)8-10-6-7-11(9-14(10)16)22-17(18,19)20/h2-7,9,15,21H,8H2,1H3
InChIKeyKQGHDHYNEHDWBY-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.76
Rot. Bonds1

About 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene

1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene (PubChem CID 15628565) has the molecular formula C17H14F3NS and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
PubChem CID15628565
Molecular FormulaC17H14F3NS
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
SMILESCC12NC(Cc3ccc(SC(F)(F)F)cc31)c1ccccc12
InChIInChI=1S/C17H14F3NS/c1-16-13-5-3-2-4-12(13)15(21-16)8-10-6-7-11(9-14(10)16)22-17(18,19)20/h2-7,9,15,21H,8H2,1H3
InChIKeyKQGHDHYNEHDWBY-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
The IUPAC name of 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene (CID 15628565) is 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene.
What is the SMILES notation for 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
The canonical SMILES for 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene is CC12NC(Cc3ccc(SC(F)(F)F)cc31)c1ccccc12.
What is the InChIKey of 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
The InChIKey is KQGHDHYNEHDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NS/c1-16-13-5-3-2-4-12(13)15(21-16)8-10-6-7-11(9-14(10)16)22-17(18,19)20/h2-7,9,15,21H,8H2,1H3.
What are the key properties of 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene has a molecular weight of 321.37 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene is sourced from PubChem (CID 15628565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).