27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione

C28H27F2N3O3S — CID 166888100

IUPAC27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C3c4ccc(F)c(F)c4CSc4c(cccc43)CCCCCCC12
InChIInChI=1S/C28H27F2N3O3S/c1-31-22-10-5-3-2-4-7-16-8-6-9-18-24(17-11-12-20(29)23(30)19(17)15-37-27(16)18)33(22)32-14-13-21(34)26(35)25(32)28(31)36/h6,8-9,11-14,22,24,35H,2-5,7,10,15H2,1H3
InChIKeyXSBWQXKSBLDXGG-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.08
Rot. Bonds

About 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione

27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione (PubChem CID 166888100) has the molecular formula C28H27F2N3O3S and a molecular weight of 523.61 g/mol. Its IUPAC name is 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione.

Molecular Properties

Compound Name27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione
PubChem CID166888100
Molecular FormulaC28H27F2N3O3S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C3c4ccc(F)c(F)c4CSc4c(cccc43)CCCCCCC12
InChIInChI=1S/C28H27F2N3O3S/c1-31-22-10-5-3-2-4-7-16-8-6-9-18-24(17-11-12-20(29)23(30)19(17)15-37-27(16)18)33(22)32-14-13-21(34)26(35)25(32)28(31)36/h6,8-9,11-14,22,24,35H,2-5,7,10,15H2,1H3
InChIKeyXSBWQXKSBLDXGG-UHFFFAOYSA-N
XLogP5.08
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione?
The IUPAC name of 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione (CID 166888100) is 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione.
What is the SMILES notation for 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione?
The canonical SMILES for 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione is CN1C(=O)c2c(O)c(=O)ccn2N2C3c4ccc(F)c(F)c4CSc4c(cccc43)CCCCCCC12.
What is the InChIKey of 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione?
The InChIKey is XSBWQXKSBLDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3S/c1-31-22-10-5-3-2-4-7-16-8-6-9-18-24(17-11-12-20(29)23(30)19(17)15-37-27(16)18)33(22)32-14-13-21(34)26(35)25(32)28(31)36/h6,8-9,11-14,22,24,35H,2-5,7,10,15H2,1H3.
What are the key properties of 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione?
27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione has a molecular weight of 523.61 g/mol, XLogP of 5.08, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione is sourced from PubChem (CID 166888100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).