(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

C33H44F2N6O3S — CID 169313413

IUPAC(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C33H44F2N6O3S/c1-24-25-9-8-10-27(21-25)33(34,35)26-11-15-39(16-12-26)13-6-4-2-3-5-7-14-41-31-28(30(38-24)36-23-37-31)22-29(32(41)42)40-17-19-45(43,44)20-18-40/h8-10,21-24,26H,2-7,11-20H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyDMTRDSVPZCSPSG-XMMPIXPASA-N
MW642.82 g/mol
LogP5.36
Rot. Bonds1

About (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (PubChem CID 169313413) has the molecular formula C33H44F2N6O3S and a molecular weight of 642.82 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),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-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
PubChem CID169313413
Molecular FormulaC33H44F2N6O3S
Molecular Weight642.82 g/mol
Exact Mass642.32
IUPAC Name(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C33H44F2N6O3S/c1-24-25-9-8-10-27(21-25)33(34,35)26-11-15-39(16-12-26)13-6-4-2-3-5-7-14-41-31-28(30(38-24)36-23-37-31)22-29(32(41)42)40-17-19-45(43,44)20-18-40/h8-10,21-24,26H,2-7,11-20H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyDMTRDSVPZCSPSG-XMMPIXPASA-N
XLogP5.36
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),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-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),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-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (CID 169313413) is (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),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-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),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-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is C[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The InChIKey is DMTRDSVPZCSPSG-XMMPIXPASA-N. The full InChI is InChI=1S/C33H44F2N6O3S/c1-24-25-9-8-10-27(21-25)33(34,35)26-11-15-39(16-12-26)13-6-4-2-3-5-7-14-41-31-28(30(38-24)36-23-37-31)22-29(32(41)42)40-17-19-45(43,44)20-18-40/h8-10,21-24,26H,2-7,11-20H2,1H3,(H,36,37,38)/t24-/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
(8R)-17-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-difluoro-8-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one has a molecular weight of 642.82 g/mol, XLogP of 5.36, 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-methyl-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is sourced from PubChem (CID 169313413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).