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

C35H38F3N5O5S — CID 163243143

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CC(C)C)N(Cc1ncc(OC(C)C)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H38F3N5O5S/c1-20(2)13-25-19-47-28-15-29(41-33(32(28)35(36,37)38)31-22(5)9-7-10-23(31)6)42-49(45,46)27-12-8-11-24(14-27)34(44)43(25)18-30-39-16-26(17-40-30)48-21(3)4/h7-12,14-17,20-21,25H,13,18-19H2,1-6H3,(H,41,42)/t25-/m1/s1
InChIKeyBOEQTGNDXKLHEN-RUZDIDTESA-N
MW697.78 g/mol
LogP7.21
Rot. Bonds7

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

(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 163243143) has the molecular formula C35H38F3N5O5S and a molecular weight of 697.78 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID163243143
Molecular FormulaC35H38F3N5O5S
Molecular Weight697.78 g/mol
Exact Mass697.25
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CC(C)C)N(Cc1ncc(OC(C)C)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H38F3N5O5S/c1-20(2)13-25-19-47-28-15-29(41-33(32(28)35(36,37)38)31-22(5)9-7-10-23(31)6)42-49(45,46)27-12-8-11-24(14-27)34(44)43(25)18-30-39-16-26(17-40-30)48-21(3)4/h7-12,14-17,20-21,25H,13,18-19H2,1-6H3,(H,41,42)/t25-/m1/s1
InChIKeyBOEQTGNDXKLHEN-RUZDIDTESA-N
XLogP7.21
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 163243143) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[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)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CC(C)C)N(Cc1ncc(OC(C)C)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is BOEQTGNDXKLHEN-RUZDIDTESA-N. The full InChI is InChI=1S/C35H38F3N5O5S/c1-20(2)13-25-19-47-28-15-29(41-33(32(28)35(36,37)38)31-22(5)9-7-10-23(31)6)42-49(45,46)27-12-8-11-24(14-27)34(44)43(25)18-30-39-16-26(17-40-30)48-21(3)4/h7-12,14-17,20-21,25H,13,18-19H2,1-6H3,(H,41,42)/t25-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 697.78 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 163243143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).