(10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one

C31H39F3N6O4S — CID 169313171

IUPAC(10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCOCCN2CCC(CC2)CCC(F)(F)c2cccc1c2F
InChIInChI=1S/C31H39F3N6O4S/c1-21-23-3-2-4-25(27(23)32)31(33,34)8-5-22-6-9-38(10-7-22)11-15-44-16-12-40-29-24(28(37-21)35-20-36-29)19-26(30(40)41)39-13-17-45(42,43)18-14-39/h2-4,19-22H,5-18H2,1H3,(H,35,36,37)/t21-/m1/s1
InChIKeyIVHUOXODFSXKFH-OAQYLSRUSA-N
MW648.75 g/mol
LogP3.95
Rot. Bonds1

About (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one

(10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one (PubChem CID 169313171) has the molecular formula C31H39F3N6O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one.

Molecular Properties

Compound Name(10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one
PubChem CID169313171
Molecular FormulaC31H39F3N6O4S
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Name(10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCOCCN2CCC(CC2)CCC(F)(F)c2cccc1c2F
InChIInChI=1S/C31H39F3N6O4S/c1-21-23-3-2-4-25(27(23)32)31(33,34)8-5-22-6-9-38(10-7-22)11-15-44-16-12-40-29-24(28(37-21)35-20-36-29)19-26(30(40)41)39-13-17-45(42,43)18-14-39/h2-4,19-22H,5-18H2,1H3,(H,35,36,37)/t21-/m1/s1
InChIKeyIVHUOXODFSXKFH-OAQYLSRUSA-N
XLogP3.95
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one 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 (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
The IUPAC name of (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one (CID 169313171) is (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one.
What is the SMILES notation for (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
The canonical SMILES for (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one is C[C@H]1Nc2ncnc3c2cc(N2CCS(=O)(=O)CC2)c(=O)n3CCOCCN2CCC(CC2)CCC(F)(F)c2cccc1c2F.
What is the InChIKey of (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
The InChIKey is IVHUOXODFSXKFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H39F3N6O4S/c1-21-23-3-2-4-25(27(23)32)31(33,34)8-5-22-6-9-38(10-7-22)11-15-44-16-12-40-29-24(28(37-21)35-20-36-29)19-26(30(40)41)39-13-17-45(42,43)18-14-39/h2-4,19-22H,5-18H2,1H3,(H,35,36,37)/t21-/m1/s1.
What are the key properties of (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
(10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one has a molecular weight of 648.75 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-19-(1,1-dioxo-1,4-thiazinan-4-yl)-4,4,32-trifluoro-10-methyl-24-oxa-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one is sourced from PubChem (CID 169313171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).