(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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

C34H46F2N6O3S — CID 169313346

IUPAC(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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)n3CCCCCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C34H46F2N6O3S/c1-24-25-10-9-11-26(20-25)34(35,36)27-12-15-41(33(2,3)22-27)13-7-5-4-6-8-14-42-31-28(30(39-24)37-23-38-31)21-29(32(42)43)40-16-18-46(44,45)19-17-40/h9-11,20-21,23-24,27H,4-8,12-19,22H2,1-3H3,(H,37,38,39)/t24-,27?/m1/s1
InChIKeyCVBLREOAIXEMRH-DXDQHDRFSA-N
MW656.84 g/mol
LogP5.75
Rot. Bonds1

About (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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-difluoro-8,28,28-trimethyl-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 169313346) has the molecular formula C34H46F2N6O3S and a molecular weight of 656.84 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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-difluoro-8,28,28-trimethyl-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 CID169313346
Molecular FormulaC34H46F2N6O3S
Molecular Weight656.84 g/mol
Exact Mass656.33
IUPAC Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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)n3CCCCCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C34H46F2N6O3S/c1-24-25-10-9-11-26(20-25)34(35,36)27-12-15-41(33(2,3)22-27)13-7-5-4-6-8-14-42-31-28(30(39-24)37-23-38-31)21-29(32(42)43)40-16-18-46(44,45)19-17-40/h9-11,20-21,23-24,27H,4-8,12-19,22H2,1-3H3,(H,37,38,39)/t24-,27?/m1/s1
InChIKeyCVBLREOAIXEMRH-DXDQHDRFSA-N
XLogP5.75
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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

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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-8,28,28-trimethyl-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-difluoro-8,28,28-trimethyl-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 169313346) is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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-difluoro-8,28,28-trimethyl-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-difluoro-8,28,28-trimethyl-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)n3CCCCCCCN2CCC(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-8,28,28-trimethyl-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 CVBLREOAIXEMRH-DXDQHDRFSA-N. The full InChI is InChI=1S/C34H46F2N6O3S/c1-24-25-10-9-11-26(20-25)34(35,36)27-12-15-41(33(2,3)22-27)13-7-5-4-6-8-14-42-31-28(30(39-24)37-23-38-31)21-29(32(42)43)40-16-18-46(44,45)19-17-40/h9-11,20-21,23-24,27H,4-8,12-19,22H2,1-3H3,(H,37,38,39)/t24-,27?/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8,28,28-trimethyl-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-difluoro-8,28,28-trimethyl-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 656.84 g/mol, XLogP of 5.75, 1 rotatable bonds, 1 hydrogen bond donors, and 9 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-8,28,28-trimethyl-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 169313346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).