(11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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

C36H40F2N6O4S — CID 171465136

IUPAC(11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(F)(F)CC3)nc1)[C@H](CC(C)C)CO2
InChIInChI=1S/C36H40F2N6O4S/c1-23(2)17-28-22-48-32-19-30(33-24(3)7-5-8-25(33)4)40-35(41-32)42-49(46,47)29-10-6-9-27(18-29)34(45)44(28)21-26-11-12-31(39-20-26)43-15-13-36(37,38)14-16-43/h5-12,18-20,23,28H,13-17,21-22H2,1-4H3,(H,40,41,42)/t28-/m1/s1
InChIKeyZSPVJSHBJJIVNQ-MUUNZHRXSA-N
MW690.82 g/mol
LogP6.64
Rot. Bonds6

About (11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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 171465136) has the molecular formula C36H40F2N6O4S and a molecular weight of 690.82 g/mol. Its IUPAC name is (11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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 CID171465136
Molecular FormulaC36H40F2N6O4S
Molecular Weight690.82 g/mol
Exact Mass690.28
IUPAC Name(11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(F)(F)CC3)nc1)[C@H](CC(C)C)CO2
InChIInChI=1S/C36H40F2N6O4S/c1-23(2)17-28-22-48-32-19-30(33-24(3)7-5-8-25(33)4)40-35(41-32)42-49(46,47)29-10-6-9-27(18-29)34(45)44(28)21-26-11-12-31(39-20-26)43-15-13-36(37,38)14-16-43/h5-12,18-20,23,28H,13-17,21-22H2,1-4H3,(H,40,41,42)/t28-/m1/s1
InChIKeyZSPVJSHBJJIVNQ-MUUNZHRXSA-N
XLogP6.64
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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 171465136) is (11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(F)(F)CC3)nc1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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 ZSPVJSHBJJIVNQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H40F2N6O4S/c1-23(2)17-28-22-48-32-19-30(33-24(3)7-5-8-25(33)4)40-35(41-32)42-49(46,47)29-10-6-9-27(18-29)34(45)44(28)21-26-11-12-31(39-20-26)43-15-13-36(37,38)14-16-43/h5-12,18-20,23,28H,13-17,21-22H2,1-4H3,(H,40,41,42)/t28-/m1/s1.
What are the key properties of (11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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 690.82 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-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 171465136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).