(8R)-17-(1,1-dioxothian-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

C35H46F2N6O4S — CID 169313357

IUPAC(8R)-17-(1,1-dioxothian-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(C2CCS(=O)(=O)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C35H46F2N6O4S/c1-23-25-8-7-9-26(18-25)35(36,37)27-10-15-42(34(2,3)20-27)14-6-5-13-41(4)30(44)21-43-32-29(31(40-23)38-22-39-32)19-28(33(43)45)24-11-16-48(46,47)17-12-24/h7-9,18-19,22-24,27H,5-6,10-17,20-21H2,1-4H3,(H,38,39,40)/t23-,27?/m1/s1
InChIKeyBAERQWXSIANAQK-BRIWLPCBSA-N
MW684.85 g/mol
LogP5.09
Rot. Bonds1

About (8R)-17-(1,1-dioxothian-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-dioxothian-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 169313357) has the molecular formula C35H46F2N6O4S and a molecular weight of 684.85 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxothian-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-dioxothian-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 CID169313357
Molecular FormulaC35H46F2N6O4S
Molecular Weight684.85 g/mol
Exact Mass684.33
IUPAC Name(8R)-17-(1,1-dioxothian-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(C2CCS(=O)(=O)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C35H46F2N6O4S/c1-23-25-8-7-9-26(18-25)35(36,37)27-10-15-42(34(2,3)20-27)14-6-5-13-41(4)30(44)21-43-32-29(31(40-23)38-22-39-32)19-28(33(43)45)24-11-16-48(46,47)17-12-24/h7-9,18-19,22-24,27H,5-6,10-17,20-21H2,1-4H3,(H,38,39,40)/t23-,27?/m1/s1
InChIKeyBAERQWXSIANAQK-BRIWLPCBSA-N
XLogP5.09
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-17-(1,1-dioxothian-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-dioxothian-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-dioxothian-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 169313357) is (8R)-17-(1,1-dioxothian-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-dioxothian-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-dioxothian-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(C2CCS(=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-dioxothian-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 BAERQWXSIANAQK-BRIWLPCBSA-N. The full InChI is InChI=1S/C35H46F2N6O4S/c1-23-25-8-7-9-26(18-25)35(36,37)27-10-15-42(34(2,3)20-27)14-6-5-13-41(4)30(44)21-43-32-29(31(40-23)38-22-39-32)19-28(33(43)45)24-11-16-48(46,47)17-12-24/h7-9,18-19,22-24,27H,5-6,10-17,20-21H2,1-4H3,(H,38,39,40)/t23-,27?/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxothian-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-dioxothian-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 684.85 g/mol, XLogP of 5.09, 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-dioxothian-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 169313357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).