18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one

C24H16FN5O4S3 — CID 71042086

IUPAC18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIInChI=1S/C24H16FN5O4S3/c1-34-24-18-6-12(9-27-24)20-8-17-22(36-20)21(29-11-28-17)19-5-2-13(35-19)10-26-23(31)15-7-14(3-4-16(15)25)37(32,33)30-18/h2-9,11,30H,10H2,1H3,(H,26,31)
InChIKeyIICNWQTVBNJGKW-UHFFFAOYSA-N
MW553.62 g/mol
LogP4.67
Rot. Bonds1

About 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one

18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one (PubChem CID 71042086) has the molecular formula C24H16FN5O4S3 and a molecular weight of 553.62 g/mol. Its IUPAC name is 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one.

Molecular Properties

Compound Name18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one
PubChem CID71042086
Molecular FormulaC24H16FN5O4S3
Molecular Weight553.62 g/mol
Exact Mass553.03
IUPAC Name18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIInChI=1S/C24H16FN5O4S3/c1-34-24-18-6-12(9-27-24)20-8-17-22(36-20)21(29-11-28-17)19-5-2-13(35-19)10-26-23(31)15-7-14(3-4-16(15)25)37(32,33)30-18/h2-9,11,30H,10H2,1H3,(H,26,31)
InChIKeyIICNWQTVBNJGKW-UHFFFAOYSA-N
XLogP4.67
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
The IUPAC name of 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one (CID 71042086) is 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one.
What is the SMILES notation for 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
The canonical SMILES for 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one is COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13.
What is the InChIKey of 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
The InChIKey is IICNWQTVBNJGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O4S3/c1-34-24-18-6-12(9-27-24)20-8-17-22(36-20)21(29-11-28-17)19-5-2-13(35-19)10-26-23(31)15-7-14(3-4-16(15)25)37(32,33)30-18/h2-9,11,30H,10H2,1H3,(H,26,31).
What are the key properties of 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one?
18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one has a molecular weight of 553.62 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one is sourced from PubChem (CID 71042086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).