10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one

C26H18F2N6O4S — CID 71041626

IUPAC10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13
InChIInChI=1S/C26H18F2N6O4S/c1-38-26-22-8-16(12-30-26)21-5-6-34-24(32-21)18(13-31-34)15-4-2-3-14(7-15)11-29-25(35)17-9-23(39(36,37)33-22)20(28)10-19(17)27/h2-10,12-13,33H,11H2,1H3,(H,29,35)
InChIKeyMOXZQWAWMFWDBP-UHFFFAOYSA-N
MW548.53 g/mol
LogP3.79
Rot. Bonds1

About 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one

10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one (PubChem CID 71041626) has the molecular formula C26H18F2N6O4S and a molecular weight of 548.53 g/mol. Its IUPAC name is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one.

Molecular Properties

Compound Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one
PubChem CID71041626
Molecular FormulaC26H18F2N6O4S
Molecular Weight548.53 g/mol
Exact Mass548.11
IUPAC Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13
InChIInChI=1S/C26H18F2N6O4S/c1-38-26-22-8-16(12-30-26)21-5-6-34-24(32-21)18(13-31-34)15-4-2-3-14(7-15)11-29-25(35)17-9-23(39(36,37)33-22)20(28)10-19(17)27/h2-10,12-13,33H,11H2,1H3,(H,29,35)
InChIKeyMOXZQWAWMFWDBP-UHFFFAOYSA-N
XLogP3.79
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one?
The IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one (CID 71041626) is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one.
What is the SMILES notation for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one?
The canonical SMILES for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13.
What is the InChIKey of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one?
The InChIKey is MOXZQWAWMFWDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N6O4S/c1-38-26-22-8-16(12-30-26)21-5-6-34-24(32-21)18(13-31-34)15-4-2-3-14(7-15)11-29-25(35)17-9-23(39(36,37)33-22)20(28)10-19(17)27/h2-10,12-13,33H,11H2,1H3,(H,29,35).
What are the key properties of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one?
10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one has a molecular weight of 548.53 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one is sourced from PubChem (CID 71041626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).