(8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one

C32H39F3N6O3S — CID 169313385

IUPAC(8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3C/C=C\CCC(F)CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H39F3N6O3S/c1-22-23-6-5-7-25(18-23)32(34,35)24-9-12-39(13-10-24)20-26(33)8-3-2-4-11-41-30-27(29(38-22)36-21-37-30)19-28(31(41)42)40-14-16-45(43,44)17-15-40/h2,4-7,18-19,21-22,24,26H,3,8-17,20H2,1H3,(H,36,37,38)/b4-2-/t22-,26?/m1/s1
InChIKeyKVUSWLVSIUJIHG-ZUKWBJFVSA-N
MW644.76 g/mol
LogP4.69
Rot. Bonds1

About (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one

(8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one (PubChem CID 169313385) has the molecular formula C32H39F3N6O3S and a molecular weight of 644.76 g/mol. Its IUPAC name is (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one.

Molecular Properties

Compound Name(8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one
PubChem CID169313385
Molecular FormulaC32H39F3N6O3S
Molecular Weight644.76 g/mol
Exact Mass644.28
IUPAC Name(8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3C/C=C\CCC(F)CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H39F3N6O3S/c1-22-23-6-5-7-25(18-23)32(34,35)24-9-12-39(13-10-24)20-26(33)8-3-2-4-11-41-30-27(29(38-22)36-21-37-30)19-28(31(41)42)40-14-16-45(43,44)17-15-40/h2,4-7,18-19,21-22,24,26H,3,8-17,20H2,1H3,(H,36,37,38)/b4-2-/t22-,26?/m1/s1
InChIKeyKVUSWLVSIUJIHG-ZUKWBJFVSA-N
XLogP4.69
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.76
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one?
The IUPAC name of (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one (CID 169313385) is (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one.
What is the SMILES notation for (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one?
The canonical SMILES for (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one is C[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3C/C=C\CCC(F)CN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one?
The InChIKey is KVUSWLVSIUJIHG-ZUKWBJFVSA-N. The full InChI is InChI=1S/C32H39F3N6O3S/c1-22-23-6-5-7-25(18-23)32(34,35)24-9-12-39(13-10-24)20-26(33)8-3-2-4-11-41-30-27(29(38-22)36-21-37-30)19-28(31(41)42)40-14-16-45(43,44)17-15-40/h2,4-7,18-19,21-22,24,26H,3,8-17,20H2,1H3,(H,36,37,38)/b4-2-/t22-,26?/m1/s1.
What are the key properties of (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one?
(8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one has a molecular weight of 644.76 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,21Z)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,25-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,21-octaen-18-one is sourced from PubChem (CID 169313385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).