1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile

C34H41F3N6O3S — CID 169313295

IUPAC1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CCS(=O)(=O)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C34H41F3N6O3S/c1-23-25-8-7-9-27(29(25)35)34(36,37)24-10-16-42(17-11-24)14-5-3-2-4-6-15-43-31-26(30(41-23)39-22-40-31)20-28(32(43)44)33(21-38)12-18-47(45,46)19-13-33/h7-9,20,22-24H,2-6,10-19H2,1H3,(H,39,40,41)/t23-/m1/s1
InChIKeyNAPNIBIHMKSLOE-HSZRJFAPSA-N
MW670.80 g/mol
LogP5.84
Rot. Bonds1

About 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile

1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile (PubChem CID 169313295) has the molecular formula C34H41F3N6O3S and a molecular weight of 670.80 g/mol. Its IUPAC name is 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile
PubChem CID169313295
Molecular FormulaC34H41F3N6O3S
Molecular Weight670.80 g/mol
Exact Mass670.29
IUPAC Name1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CCS(=O)(=O)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C34H41F3N6O3S/c1-23-25-8-7-9-27(29(25)35)34(36,37)24-10-16-42(17-11-24)14-5-3-2-4-6-15-43-31-26(30(41-23)39-22-40-31)20-28(32(43)44)33(21-38)12-18-47(45,46)19-13-33/h7-9,20,22-24H,2-6,10-19H2,1H3,(H,39,40,41)/t23-/m1/s1
InChIKeyNAPNIBIHMKSLOE-HSZRJFAPSA-N
XLogP5.84
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile?
The IUPAC name of 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile (CID 169313295) is 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile.
What is the SMILES notation for 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile?
The canonical SMILES for 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile is C[C@H]1Nc2ncnc3c2cc(C2(C#N)CCS(=O)(=O)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F.
What is the InChIKey of 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile?
The InChIKey is NAPNIBIHMKSLOE-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H41F3N6O3S/c1-23-25-8-7-9-27(29(25)35)34(36,37)24-10-16-42(17-11-24)14-5-3-2-4-6-15-43-31-26(30(41-23)39-22-40-31)20-28(32(43)44)33(21-38)12-18-47(45,46)19-13-33/h7-9,20,22-24H,2-6,10-19H2,1H3,(H,39,40,41)/t23-/m1/s1.
What are the key properties of 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile?
1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile has a molecular weight of 670.80 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[(8R)-2,2,32-trifluoro-8-methyl-18-oxo-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-17-yl]thiane-4-carbonitrile is sourced from PubChem (CID 169313295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).