(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

C32H41F3N6O4S — CID 169313246

IUPAC(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C32H41F3N6O4S/c1-22-24-6-4-7-26(28(24)33)32(34,35)23-8-12-39(13-9-23)10-2-3-16-45-17-5-11-41-30-25(29(38-22)36-21-37-30)20-27(31(41)42)40-14-18-46(43,44)19-15-40/h4,6-7,20-23H,2-3,5,8-19H2,1H3,(H,36,37,38)/t22-/m1/s1
InChIKeyRAKDIZQJPBSJFD-JOCHJYFZSA-N
MW662.78 g/mol
LogP4.34
Rot. Bonds1

About (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (PubChem CID 169313246) 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)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one.

Molecular Properties

Compound Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
PubChem CID169313246
Molecular FormulaC32H41F3N6O4S
Molecular Weight662.78 g/mol
Exact Mass662.29
IUPAC Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C32H41F3N6O4S/c1-22-24-6-4-7-26(28(24)33)32(34,35)23-8-12-39(13-9-23)10-2-3-16-45-17-5-11-41-30-25(29(38-22)36-21-37-30)20-27(31(41)42)40-14-18-46(43,44)19-15-40/h4,6-7,20-23H,2-3,5,8-19H2,1H3,(H,36,37,38)/t22-/m1/s1
InChIKeyRAKDIZQJPBSJFD-JOCHJYFZSA-N
XLogP4.34
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The IUPAC name of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (CID 169313246) is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one.
What is the SMILES notation for (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The canonical SMILES for (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is C[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F.
What is the InChIKey of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The InChIKey is RAKDIZQJPBSJFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H41F3N6O4S/c1-22-24-6-4-7-26(28(24)33)32(34,35)23-8-12-39(13-9-23)10-2-3-16-45-17-5-11-41-30-25(29(38-22)36-21-37-30)20-27(31(41)42)40-14-18-46(43,44)19-15-40/h4,6-7,20-23H,2-3,5,8-19H2,1H3,(H,36,37,38)/t22-/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one has a molecular weight of 662.78 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 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)-2,2,33-trifluoro-8-methyl-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is sourced from PubChem (CID 169313246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).