19-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),18,20,22(30),25,27-tridecaen-17-one

C25H17FN6O4S2 — CID 71042042

IUPAC19-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),18,20,22(30),25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C25H17FN6O4S2/c1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20/h2-8,10-12,32H,9H2,1H3,(H,28,33)
InChIKeyUBUNBQCZAKXRHN-UHFFFAOYSA-N
MW548.58 g/mol
LogP4.01
Rot. Bonds1

About 19-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),18,20,22(30),25,27-tridecaen-17-one

19-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),18,20,22(30),25,27-tridecaen-17-one (PubChem CID 71042042) has the molecular formula C25H17FN6O4S2 and a molecular weight of 548.58 g/mol. Its IUPAC name is 19-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),18,20,22(30),25,27-tridecaen-17-one.

Molecular Properties

Compound Name19-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),18,20,22(30),25,27-tridecaen-17-one
PubChem CID71042042
Molecular FormulaC25H17FN6O4S2
Molecular Weight548.58 g/mol
Exact Mass548.07
IUPAC Name19-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),18,20,22(30),25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C25H17FN6O4S2/c1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20/h2-8,10-12,32H,9H2,1H3,(H,28,33)
InChIKeyUBUNBQCZAKXRHN-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 19-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),18,20,22(30),25,27-tridecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-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),18,20,22(30),25,27-tridecaen-17-one?
The IUPAC name of 19-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),18,20,22(30),25,27-tridecaen-17-one (CID 71042042) is 19-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),18,20,22(30),25,27-tridecaen-17-one.
What is the SMILES notation for 19-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),18,20,22(30),25,27-tridecaen-17-one?
The canonical SMILES for 19-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),18,20,22(30),25,27-tridecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.
What is the InChIKey of 19-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),18,20,22(30),25,27-tridecaen-17-one?
The InChIKey is UBUNBQCZAKXRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O4S2/c1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20/h2-8,10-12,32H,9H2,1H3,(H,28,33).
What are the key properties of 19-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),18,20,22(30),25,27-tridecaen-17-one?
19-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),18,20,22(30),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 19-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),18,20,22(30),25,27-tridecaen-17-one is sourced from PubChem (CID 71042042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).