(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-imino-methyl-oxo-λ6-sulfane

C21H20F2N4O3S — CID 118442144

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-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C21H20F2N4O3S/c1-31(24,28)12-13-7-20-26-19-10-16(17(23)11-25-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)27-20/h3-4,7-11,24H,2,5-6,12H2,1H3,(H,25,26,27)
InChIKeyHYVNMODPQPIYNR-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.50
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-imino-methyl-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-imino-methyl-oxo-λ6-sulfane (PubChem CID 118442144) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 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-imino-methyl-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-imino-methyl-oxo-λ6-sulfane
PubChem CID118442144
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
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-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C21H20F2N4O3S/c1-31(24,28)12-13-7-20-26-19-10-16(17(23)11-25-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)27-20/h3-4,7-11,24H,2,5-6,12H2,1H3,(H,25,26,27)
InChIKeyHYVNMODPQPIYNR-UHFFFAOYSA-N
XLogP4.50
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
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-imino-methyl-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-imino-methyl-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-imino-methyl-oxo-λ6-sulfane (CID 118442144) 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-imino-methyl-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-imino-methyl-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-imino-methyl-oxo-λ6-sulfane is [H]N=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-imino-methyl-oxo-λ6-sulfane?
The InChIKey is HYVNMODPQPIYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-31(24,28)12-13-7-20-26-19-10-16(17(23)11-25-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)27-20/h3-4,7-11,24H,2,5-6,12H2,1H3,(H,25,26,27).
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-imino-methyl-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-imino-methyl-oxo-λ6-sulfane has a molecular weight of 446.48 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 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-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 118442144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).