21-fluoro-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

C25H17FN6O4S2 — CID 71041790

IUPAC21-fluoro-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(ccc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C25H17FN6O4S2/c1-36-25-19-5-15(11-29-25)20-7-18-23(37-20)22(31-12-30-18)16-4-13(8-27-10-16)9-28-24(33)14-2-3-17(26)21(6-14)38(34,35)32-19/h2-8,10-12,32H,9H2,1H3,(H,28,33)
InChIKeyCWQJQPZNUOWTKX-UHFFFAOYSA-N
MW548.58 g/mol
LogP4.01
Rot. Bonds1

About 21-fluoro-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

21-fluoro-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 71041790) has the molecular formula C25H17FN6O4S2 and a molecular weight of 548.58 g/mol. Its IUPAC name is 21-fluoro-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 Name21-fluoro-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 CID71041790
Molecular FormulaC25H17FN6O4S2
Molecular Weight548.58 g/mol
Exact Mass548.07
IUPAC Name21-fluoro-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(ccc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C25H17FN6O4S2/c1-36-25-19-5-15(11-29-25)20-7-18-23(37-20)22(31-12-30-18)16-4-13(8-27-10-16)9-28-24(33)14-2-3-17(26)21(6-14)38(34,35)32-19/h2-8,10-12,32H,9H2,1H3,(H,28,33)
InChIKeyCWQJQPZNUOWTKX-UHFFFAOYSA-N
XLogP4.01
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 21-fluoro-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 21-fluoro-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 21-fluoro-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 71041790) is 21-fluoro-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 21-fluoro-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 21-fluoro-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(ccc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.
What is the InChIKey of 21-fluoro-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 CWQJQPZNUOWTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O4S2/c1-36-25-19-5-15(11-29-25)20-7-18-23(37-20)22(31-12-30-18)16-4-13(8-27-10-16)9-28-24(33)14-2-3-17(26)21(6-14)38(34,35)32-19/h2-8,10-12,32H,9H2,1H3,(H,28,33).
What are the key properties of 21-fluoro-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?
21-fluoro-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 548.58 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-fluoro-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 71041790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).