(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione

C34H45F2N7O4S — CID 169313285

IUPAC(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C34H45F2N7O4S/c1-23-24-8-7-9-25(18-24)34(35,36)26-10-13-42(33(2,3)20-26)12-6-5-11-40(4)29(44)21-43-31-27(30(39-23)37-22-38-31)19-28(32(43)45)41-14-16-48(46,47)17-15-41/h7-9,18-19,22-23,26H,5-6,10-17,20-21H2,1-4H3,(H,37,38,39)/t23-,26?/m1/s1
InChIKeyWWIYOQVKPUATHI-GEPVFLLWSA-N
MW685.84 g/mol
LogP4.03
Rot. Bonds1

About (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione

(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione (PubChem CID 169313285) has the molecular formula C34H45F2N7O4S and a molecular weight of 685.84 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione.

Molecular Properties

Compound Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione
PubChem CID169313285
Molecular FormulaC34H45F2N7O4S
Molecular Weight685.84 g/mol
Exact Mass685.32
IUPAC Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C34H45F2N7O4S/c1-23-24-8-7-9-25(18-24)34(35,36)26-10-13-42(33(2,3)20-26)12-6-5-11-40(4)29(44)21-43-31-27(30(39-23)37-22-38-31)19-28(32(43)45)41-14-16-48(46,47)17-15-41/h7-9,18-19,22-23,26H,5-6,10-17,20-21H2,1-4H3,(H,37,38,39)/t23-,26?/m1/s1
InChIKeyWWIYOQVKPUATHI-GEPVFLLWSA-N
XLogP4.03
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione 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-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione?
The IUPAC name of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione (CID 169313285) is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione.
What is the SMILES notation for (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione?
The canonical SMILES for (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione is C[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2.
What is the InChIKey of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione?
The InChIKey is WWIYOQVKPUATHI-GEPVFLLWSA-N. The full InChI is InChI=1S/C34H45F2N7O4S/c1-23-24-8-7-9-25(18-24)34(35,36)26-10-13-42(33(2,3)20-26)12-6-5-11-40(4)29(44)21-43-31-27(30(39-23)37-22-38-31)19-28(32(43)45)41-14-16-48(46,47)17-15-41/h7-9,18-19,22-23,26H,5-6,10-17,20-21H2,1-4H3,(H,37,38,39)/t23-,26?/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione?
(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione has a molecular weight of 685.84 g/mol, XLogP of 4.03, 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-difluoro-8,22,28,28-tetramethyl-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,21-dione is sourced from PubChem (CID 169313285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).