5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

C22H21F3N4OS — CID 129023409

IUPAC5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
SMILESCSCc1cc2nc(c1F)NCCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C22H21F3N4OS/c1-31-12-13-8-20-28-19-10-16(17(24)11-27-19)15-5-4-14(23)9-18(15)30-7-3-2-6-26-22(29-20)21(13)25/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,26,27,28,29)
InChIKeyFVSUDQIHGAFCAG-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.75
Rot. Bonds2

About 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (PubChem CID 129023409) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene.

Molecular Properties

Compound Name5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
PubChem CID129023409
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
SMILESCSCc1cc2nc(c1F)NCCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C22H21F3N4OS/c1-31-12-13-8-20-28-19-10-16(17(24)11-27-19)15-5-4-14(23)9-18(15)30-7-3-2-6-26-22(29-20)21(13)25/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,26,27,28,29)
InChIKeyFVSUDQIHGAFCAG-UHFFFAOYSA-N
XLogP5.75
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[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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Related Compounds

5,22-difluoro-15-(methylsulfonylmethyl)-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-nonaene
CID 118442163
(5,21-difluoro-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-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 118437198
(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 methanesulfonate
CID 118437223
tert-butyl 2-[(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)methylsulfanyl]acetate
CID 118442351
5,23-difluoro-16-(methylsulfanylmethyl)-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 135336042
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
N-[(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)methylidene-methyl-oxo-λ6-sulfanyl]acetamide
CID 123601627
2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-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-nonaene
CID 145289172
5,23-difluoro-16-(methylsulfinylmethyl)-8-oxa-13,19,21,24-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14(25),15,17,20,22-nonaene
CID 129023608
5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-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 129022752
(5,23-difluoro-8-oxa-13,19,21,24-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14(25),15,17,20,22-nonaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 129023112
N-[(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-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 129029738

Frequently Asked Questions

What is the IUPAC name of 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[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 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (CID 129023409) is 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[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 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[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 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene is CSCc1cc2nc(c1F)NCCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?
The InChIKey is FVSUDQIHGAFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-31-12-13-8-20-28-19-10-16(17(24)11-27-19)15-5-4-14(23)9-18(15)30-7-3-2-6-26-22(29-20)21(13)25/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,26,27,28,29).
What are the key properties of 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?
5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[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 446.50 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[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 129023409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).