5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene

C20H17F2N3O3S — CID 118442158

IUPAC5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene
SMILESCS(=O)Cc1cc2nc(c1)OCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C20H17F2N3O3S/c1-29(26)11-12-6-19-24-18-9-15(16(22)10-23-18)14-3-2-13(21)8-17(14)27-4-5-28-20(7-12)25-19/h2-3,6-10H,4-5,11H2,1H3,(H,23,24,25)
InChIKeyOXFUAKHUKOTSLU-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.82
Rot. Bonds2

About 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene

5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene (PubChem CID 118442158) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene.

Molecular Properties

Compound Name5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene
PubChem CID118442158
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene
SMILESCS(=O)Cc1cc2nc(c1)OCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C20H17F2N3O3S/c1-29(26)11-12-6-19-24-18-9-15(16(22)10-23-18)14-3-2-13(21)8-17(14)27-4-5-28-20(7-12)25-19/h2-3,6-10H,4-5,11H2,1H3,(H,23,24,25)
InChIKeyOXFUAKHUKOTSLU-UHFFFAOYSA-N
XLogP3.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene?
The IUPAC name of 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene (CID 118442158) is 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene.
What is the SMILES notation for 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene?
The canonical SMILES for 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene is CS(=O)Cc1cc2nc(c1)OCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene?
The InChIKey is OXFUAKHUKOTSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-29(26)11-12-6-19-24-18-9-15(16(22)10-23-18)14-3-2-13(21)8-17(14)27-4-5-28-20(7-12)25-19/h2-3,6-10H,4-5,11H2,1H3,(H,23,24,25).
What are the key properties of 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene?
5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene has a molecular weight of 417.44 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-difluoro-14-(methylsulfinylmethyl)-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaene is sourced from PubChem (CID 118442158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).