(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione

C32H40F2N6O4S — CID 169313361

IUPAC(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCNC(=O)CCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H40F2N6O4S/c1-21-23-4-2-5-25(18-23)32(33,34)24-7-13-39(14-8-24)12-3-6-28(41)35-11-15-40-30-27(29(38-21)36-20-37-30)19-26(31(40)42)22-9-16-45(43,44)17-10-22/h2,4-5,18-22,24H,3,6-17H2,1H3,(H,35,41)(H,36,37,38)/t21-/m1/s1
InChIKeyRWJNXCMGELJPGB-OAQYLSRUSA-N
MW642.77 g/mol
LogP3.97
Rot. Bonds1

About (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione

(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione (PubChem CID 169313361) has the molecular formula C32H40F2N6O4S and a molecular weight of 642.77 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione.

Molecular Properties

Compound Name(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione
PubChem CID169313361
Molecular FormulaC32H40F2N6O4S
Molecular Weight642.77 g/mol
Exact Mass642.28
IUPAC Name(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCNC(=O)CCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H40F2N6O4S/c1-21-23-4-2-5-25(18-23)32(33,34)24-7-13-39(14-8-24)12-3-6-28(41)35-11-15-40-30-27(29(38-21)36-20-37-30)19-26(31(40)42)22-9-16-45(43,44)17-10-22/h2,4-5,18-22,24H,3,6-17H2,1H3,(H,35,41)(H,36,37,38)/t21-/m1/s1
InChIKeyRWJNXCMGELJPGB-OAQYLSRUSA-N
XLogP3.97
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.77
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione?
The IUPAC name of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione (CID 169313361) is (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione.
What is the SMILES notation for (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione?
The canonical SMILES for (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione is C[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCNC(=O)CCCN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione?
The InChIKey is RWJNXCMGELJPGB-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H40F2N6O4S/c1-21-23-4-2-5-25(18-23)32(33,34)24-7-13-39(14-8-24)12-3-6-28(41)35-11-15-40-30-27(29(38-21)36-20-37-30)19-26(31(40)42)22-9-16-45(43,44)17-10-22/h2,4-5,18-22,24H,3,6-17H2,1H3,(H,35,41)(H,36,37,38)/t21-/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione?
(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-18,23-dione has a molecular weight of 642.77 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 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-methyl-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-18,23-dione is sourced from PubChem (CID 169313361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).