(11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C39H46F3N7O5S — CID 163243209

IUPAC(11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1ncc(N3CCOCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C39H46F3N7O5S/c1-24(2)17-26-10-7-9-25(3)32(26)34-33(39(40,41)42)35-46-37(45-34)47-55(51,52)30-12-8-11-27(18-30)36(50)49(28(23-54-35)19-38(4,5)6)22-31-43-20-29(21-44-31)48-13-15-53-16-14-48/h7-12,18,20-21,24,28H,13-17,19,22-23H2,1-6H3,(H,45,46,47)/t28-/m1/s1
InChIKeySCNYZPQRMBANIS-MUUNZHRXSA-N
MW781.90 g/mol
LogP6.94
Rot. Bonds7

About (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 163243209) has the molecular formula C39H46F3N7O5S and a molecular weight of 781.90 g/mol. Its IUPAC name is (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID163243209
Molecular FormulaC39H46F3N7O5S
Molecular Weight781.90 g/mol
Exact Mass781.32
IUPAC Name(11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1ncc(N3CCOCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C39H46F3N7O5S/c1-24(2)17-26-10-7-9-25(3)32(26)34-33(39(40,41)42)35-46-37(45-34)47-55(51,52)30-12-8-11-27(18-30)36(50)49(28(23-54-35)19-38(4,5)6)22-31-43-20-29(21-44-31)48-13-15-53-16-14-48/h7-12,18,20-21,24,28H,13-17,19,22-23H2,1-6H3,(H,45,46,47)/t28-/m1/s1
InChIKeySCNYZPQRMBANIS-MUUNZHRXSA-N
XLogP6.94
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.90
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-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 (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 163243209) is (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1ncc(N3CCOCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is SCNYZPQRMBANIS-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H46F3N7O5S/c1-24(2)17-26-10-7-9-25(3)32(26)34-33(39(40,41)42)35-46-37(45-34)47-55(51,52)30-12-8-11-27(18-30)36(50)49(28(23-54-35)19-38(4,5)6)22-31-43-20-29(21-44-31)48-13-15-53-16-14-48/h7-12,18,20-21,24,28H,13-17,19,22-23H2,1-6H3,(H,45,46,47)/t28-/m1/s1.
What are the key properties of (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 781.90 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 163243209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).