15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C23H15F2NS — CID 164939699

IUPAC15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4cc(F)cc(F)c4ccc32)c1
InChIInChI=1S/C23H15F2NS/c1-12-7-13(2)9-14(8-12)21-23-18(5-6-26-21)17-4-3-16-19(22(17)27-23)10-15(24)11-20(16)25/h3-11H,1-2H3
InChIKeyOKLZFRPWOWASMW-UHFFFAOYSA-N
MW375.44 g/mol
LogP7.16
Rot. Bonds1

About 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 164939699) has the molecular formula C23H15F2NS and a molecular weight of 375.44 g/mol. Its IUPAC name is 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID164939699
Molecular FormulaC23H15F2NS
Molecular Weight375.44 g/mol
Exact Mass375.09
IUPAC Name15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4cc(F)cc(F)c4ccc32)c1
InChIInChI=1S/C23H15F2NS/c1-12-7-13(2)9-14(8-12)21-23-18(5-6-26-21)17-4-3-16-19(22(17)27-23)10-15(24)11-20(16)25/h3-11H,1-2H3
InChIKeyOKLZFRPWOWASMW-UHFFFAOYSA-N
XLogP7.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 164939699) is 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is Cc1cc(C)cc(-c2nccc3c2sc2c4cc(F)cc(F)c4ccc32)c1.
What is the InChIKey of 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is OKLZFRPWOWASMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2NS/c1-12-7-13(2)9-14(8-12)21-23-18(5-6-26-21)17-4-3-16-19(22(17)27-23)10-15(24)11-20(16)25/h3-11H,1-2H3.
What are the key properties of 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 375.44 g/mol, XLogP of 7.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-dimethylphenyl)-4,6-difluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 164939699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).