5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene

C21H19F2N3O2S — CID 118442147

IUPAC5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
SMILESCSCc1cc2cc(c1)OCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C21H19F2N3O2S/c1-29-12-13-7-15-10-16(8-13)27-5-2-6-28-19-9-14(22)3-4-17(19)20-18(23)11-24-21(25-15)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26)
InChIKeyGWXOSCLUJTUDJL-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.19
Rot. Bonds2

About 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene

5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene (PubChem CID 118442147) has the molecular formula C21H19F2N3O2S and a molecular weight of 415.47 g/mol. Its IUPAC name is 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene.

Molecular Properties

Compound Name5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
PubChem CID118442147
Molecular FormulaC21H19F2N3O2S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
SMILESCSCc1cc2cc(c1)OCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C21H19F2N3O2S/c1-29-12-13-7-15-10-16(8-13)27-5-2-6-28-19-9-14(22)3-4-17(19)20-18(23)11-24-21(25-15)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26)
InChIKeyGWXOSCLUJTUDJL-UHFFFAOYSA-N
XLogP5.19
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
The IUPAC name of 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene (CID 118442147) is 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene.
What is the SMILES notation for 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
The canonical SMILES for 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene is CSCc1cc2cc(c1)OCCCOc1cc(F)ccc1-c1nc(ncc1F)N2.
What is the InChIKey of 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
The InChIKey is GWXOSCLUJTUDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S/c1-29-12-13-7-15-10-16(8-13)27-5-2-6-28-19-9-14(22)3-4-17(19)20-18(23)11-24-21(25-15)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26).
What are the key properties of 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene has a molecular weight of 415.47 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene is sourced from PubChem (CID 118442147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).