5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

C22H21F2N3O3S — CID 118442150

IUPAC5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
SMILESCS(=O)Cc1cc2nc(c1)OCCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C22H21F2N3O3S/c1-31(28)13-14-8-21-26-20-11-17(18(24)12-25-20)16-5-4-15(23)10-19(16)29-6-2-3-7-30-22(9-14)27-21/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,25,26,27)
InChIKeySMOAXSIUTDVQOZ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.60
Rot. Bonds2

About 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (PubChem CID 118442150) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene.

Molecular Properties

Compound Name5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
PubChem CID118442150
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
SMILESCS(=O)Cc1cc2nc(c1)OCCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C22H21F2N3O3S/c1-31(28)13-14-8-21-26-20-11-17(18(24)12-25-20)16-5-4-15(23)10-19(16)29-6-2-3-7-30-22(9-14)27-21/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,25,26,27)
InChIKeySMOAXSIUTDVQOZ-UHFFFAOYSA-N
XLogP4.60
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?
The IUPAC name of 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (CID 118442150) is 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene.
What is the SMILES notation for 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?
The canonical SMILES for 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene is CS(=O)Cc1cc2nc(c1)OCCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?
The InChIKey is SMOAXSIUTDVQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-31(28)13-14-8-21-26-20-11-17(18(24)12-25-20)16-5-4-15(23)10-19(16)29-6-2-3-7-30-22(9-14)27-21/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,25,26,27).
What are the key properties of 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?
5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene has a molecular weight of 445.49 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-difluoro-16-(methylsulfinylmethyl)-8,13-dioxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 118442150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).