19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

C25H16F2N6O4S2 — CID 71042027

IUPAC19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C25H16F2N6O4S2/c1-37-25-19-3-13(10-30-25)20-6-18-23(38-20)22(32-11-31-18)14-2-12(7-28-9-14)8-29-24(34)15-4-21(39(35,36)33-19)17(27)5-16(15)26/h2-7,9-11,33H,8H2,1H3,(H,29,34)
InChIKeyWJPCNSDTIRXNPT-UHFFFAOYSA-N
MW566.57 g/mol
LogP4.15
Rot. Bonds1

About 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (PubChem CID 71042027) has the molecular formula C25H16F2N6O4S2 and a molecular weight of 566.57 g/mol. Its IUPAC name is 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.

Molecular Properties

Compound Name19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
PubChem CID71042027
Molecular FormulaC25H16F2N6O4S2
Molecular Weight566.57 g/mol
Exact Mass566.06
IUPAC Name19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C25H16F2N6O4S2/c1-37-25-19-3-13(10-30-25)20-6-18-23(38-20)22(32-11-31-18)14-2-12(7-28-9-14)8-29-24(34)15-4-21(39(35,36)33-19)17(27)5-16(15)26/h2-7,9-11,33H,8H2,1H3,(H,29,34)
InChIKeyWJPCNSDTIRXNPT-UHFFFAOYSA-N
XLogP4.15
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The IUPAC name of 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (CID 71042027) is 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.
What is the SMILES notation for 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The canonical SMILES for 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.
What is the InChIKey of 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The InChIKey is WJPCNSDTIRXNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N6O4S2/c1-37-25-19-3-13(10-30-25)20-6-18-23(38-20)22(32-11-31-18)14-2-12(7-28-9-14)8-29-24(34)15-4-21(39(35,36)33-19)17(27)5-16(15)26/h2-7,9-11,33H,8H2,1H3,(H,29,34).
What are the key properties of 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one has a molecular weight of 566.57 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19,21-difluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is sourced from PubChem (CID 71042027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).