(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane

C22H22F2N4O3S — CID 118442161

IUPAC(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C22H22F2N4O3S/c1-25-32(2,29)13-14-8-21-27-20-11-17(18(24)12-26-20)16-5-4-15(23)10-19(16)30-6-3-7-31-22(9-14)28-21/h4-5,8-12H,3,6-7,13H2,1-2H3,(H,26,27,28)
InChIKeyOQLQCEBTGIIEOZ-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.55
Rot. Bonds2

About (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane

(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane (PubChem CID 118442161) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane.

Molecular Properties

Compound Name(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane
PubChem CID118442161
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C22H22F2N4O3S/c1-25-32(2,29)13-14-8-21-27-20-11-17(18(24)12-26-20)16-5-4-15(23)10-19(16)30-6-3-7-31-22(9-14)28-21/h4-5,8-12H,3,6-7,13H2,1-2H3,(H,26,27,28)
InChIKeyOQLQCEBTGIIEOZ-UHFFFAOYSA-N
XLogP4.55
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane?
The IUPAC name of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane (CID 118442161) is (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane.
What is the SMILES notation for (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane?
The canonical SMILES for (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane is CN=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane?
The InChIKey is OQLQCEBTGIIEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-25-32(2,29)13-14-8-21-27-20-11-17(18(24)12-26-20)16-5-4-15(23)10-19(16)30-6-3-7-31-22(9-14)28-21/h4-5,8-12H,3,6-7,13H2,1-2H3,(H,26,27,28).
What are the key properties of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane?
(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane has a molecular weight of 460.51 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 118442161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).