(11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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

C35H38F2N6O5S — CID 163243023

IUPAC(11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(Cc1ncc(OC3CC(F)(F)C3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H38F2N6O5S/c1-20(2)12-25-19-47-32-23(5)31(30-21(3)8-6-9-22(30)4)40-34(41-32)42-49(45,46)28-11-7-10-24(13-28)33(44)43(25)18-29-38-16-27(17-39-29)48-26-14-35(36,37)15-26/h6-11,13,16-17,20,25-26H,12,14-15,18-19H2,1-5H3,(H,40,41,42)/t25-/m1/s1
InChIKeyKWAFXMKGBKHMGU-RUZDIDTESA-N
MW692.79 g/mol
LogP6.29
Rot. Bonds7

About (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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 163243023) has the molecular formula C35H38F2N6O5S and a molecular weight of 692.79 g/mol. Its IUPAC name is (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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 CID163243023
Molecular FormulaC35H38F2N6O5S
Molecular Weight692.79 g/mol
Exact Mass692.26
IUPAC Name(11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(Cc1ncc(OC3CC(F)(F)C3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H38F2N6O5S/c1-20(2)12-25-19-47-32-23(5)31(30-21(3)8-6-9-22(30)4)40-34(41-32)42-49(45,46)28-11-7-10-24(13-28)33(44)43(25)18-29-38-16-27(17-39-29)48-26-14-35(36,37)15-26/h6-11,13,16-17,20,25-26H,12,14-15,18-19H2,1-5H3,(H,40,41,42)/t25-/m1/s1
InChIKeyKWAFXMKGBKHMGU-RUZDIDTESA-N
XLogP6.29
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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 163243023) is (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(Cc1ncc(OC3CC(F)(F)C3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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 KWAFXMKGBKHMGU-RUZDIDTESA-N. The full InChI is InChI=1S/C35H38F2N6O5S/c1-20(2)12-25-19-47-32-23(5)31(30-21(3)8-6-9-22(30)4)40-34(41-32)42-49(45,46)28-11-7-10-24(13-28)33(44)43(25)18-29-38-16-27(17-39-29)48-26-14-35(36,37)15-26/h6-11,13,16-17,20,25-26H,12,14-15,18-19H2,1-5H3,(H,40,41,42)/t25-/m1/s1.
What are the key properties of (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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 692.79 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-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 163243023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).