(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one

C32H41F3N6O4S — CID 169313178

IUPAC(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCCCC(O)CN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C32H41F3N6O4S/c1-21-24-7-5-8-26(28(24)33)32(34,35)22-9-12-39(13-10-22)19-23(42)6-3-2-4-11-41-30-25(29(38-21)36-20-37-30)18-27(31(41)43)40-14-16-46(44,45)17-15-40/h5,7-8,18,20-23,42H,2-4,6,9-17,19H2,1H3,(H,36,37,38)/t21-,23?/m1/s1
InChIKeyLZMCXJHZYLIQMN-FKHAVUOCSA-N
MW662.78 g/mol
LogP4.08
Rot. Bonds1

About (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one

(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one (PubChem CID 169313178) has the molecular formula C32H41F3N6O4S and a molecular weight of 662.78 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one.

Molecular Properties

Compound Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one
PubChem CID169313178
Molecular FormulaC32H41F3N6O4S
Molecular Weight662.78 g/mol
Exact Mass662.29
IUPAC Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCCCC(O)CN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C32H41F3N6O4S/c1-21-24-7-5-8-26(28(24)33)32(34,35)22-9-12-39(13-10-22)19-23(42)6-3-2-4-11-41-30-25(29(38-21)36-20-37-30)18-27(31(41)43)40-14-16-46(44,45)17-15-40/h5,7-8,18,20-23,42H,2-4,6,9-17,19H2,1H3,(H,36,37,38)/t21-,23?/m1/s1
InChIKeyLZMCXJHZYLIQMN-FKHAVUOCSA-N
XLogP4.08
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one?
The IUPAC name of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one (CID 169313178) is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one.
What is the SMILES notation for (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one?
The canonical SMILES for (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one is C[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCCCC(O)CN2CCC(CC2)C(F)(F)c2cccc1c2F.
What is the InChIKey of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one?
The InChIKey is LZMCXJHZYLIQMN-FKHAVUOCSA-N. The full InChI is InChI=1S/C32H41F3N6O4S/c1-21-24-7-5-8-26(28(24)33)32(34,35)22-9-12-39(13-10-22)19-23(42)6-3-2-4-11-41-30-25(29(38-21)36-20-37-30)18-27(31(41)43)40-14-16-46(44,45)17-15-40/h5,7-8,18,20-23,42H,2-4,6,9-17,19H2,1H3,(H,36,37,38)/t21-,23?/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one?
(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one has a molecular weight of 662.78 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,32-trifluoro-25-hydroxy-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-heptaen-18-one is sourced from PubChem (CID 169313178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).