(8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one

C32H40F2N6O3S — CID 169313338

IUPAC(8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCC/C=C/CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H40F2N6O3S/c1-23-24-8-7-9-26(20-24)32(33,34)25-10-14-38(15-11-25)12-5-3-2-4-6-13-40-30-27(29(37-23)35-22-36-30)21-28(31(40)41)39-16-18-44(42,43)19-17-39/h3,5,7-9,20-23,25H,2,4,6,10-19H2,1H3,(H,35,36,37)/b5-3+/t23-/m1/s1
InChIKeyNUGWJMBETLDVLV-UUCGHWEQSA-N
MW626.77 g/mol
LogP4.74
Rot. Bonds1

About (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one

(8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one (PubChem CID 169313338) has the molecular formula C32H40F2N6O3S and a molecular weight of 626.77 g/mol. Its IUPAC name is (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one.

Molecular Properties

Compound Name(8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one
PubChem CID169313338
Molecular FormulaC32H40F2N6O3S
Molecular Weight626.77 g/mol
Exact Mass626.29
IUPAC Name(8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCC/C=C/CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H40F2N6O3S/c1-23-24-8-7-9-26(20-24)32(33,34)25-10-14-38(15-11-25)12-5-3-2-4-6-13-40-30-27(29(37-23)35-22-36-30)21-28(31(40)41)39-16-18-44(42,43)19-17-39/h3,5,7-9,20-23,25H,2,4,6,10-19H2,1H3,(H,35,36,37)/b5-3+/t23-/m1/s1
InChIKeyNUGWJMBETLDVLV-UUCGHWEQSA-N
XLogP4.74
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.77
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one with MolForge

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Related Compounds

(1,1-Dioxothian-4-yl)-[2-[3-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 118016891
US11168102, Example 29.
CID 156337452
US11168102, Example 22.
CID 156337513
US11168102, Example 57.
CID 156337539
US11168102, Example 13.
CID 156337562
US11168102, Example 25.
CID 156337606
US11168102, Example 23.
CID 156337725
US11168102, Example 24.
CID 156337752
US11168102, Example 1-25.
CID 156352664
US11168102, Example 1-17.
CID 156352703
US11168102, Example 8-5.
CID 156352757
US11168102, Example 31-1.
CID 156352792

Frequently Asked Questions

What is the IUPAC name of (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one?
The IUPAC name of (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one (CID 169313338) is (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one.
What is the SMILES notation for (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one?
The canonical SMILES for (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one is C[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCC/C=C/CN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one?
The InChIKey is NUGWJMBETLDVLV-UUCGHWEQSA-N. The full InChI is InChI=1S/C32H40F2N6O3S/c1-23-24-8-7-9-26(20-24)32(33,34)25-10-14-38(15-11-25)12-5-3-2-4-6-13-40-30-27(29(37-23)35-22-36-30)21-28(31(40)41)39-16-18-44(42,43)19-17-39/h3,5,7-9,20-23,25H,2,4,6,10-19H2,1H3,(H,35,36,37)/b5-3+/t23-/m1/s1.
What are the key properties of (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one?
(8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one has a molecular weight of 626.77 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,24E)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-18-one is sourced from PubChem (CID 169313338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).