(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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

C32H35F3N4O4S — CID 163243258

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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(C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)C)N(C1CC3(CC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C32H35F3N4O4S/c1-18(2)13-22-17-43-28-26(32(33,34)35)27(25-19(3)7-5-8-20(25)4)36-30(37-28)38-44(41,42)24-10-6-9-21(14-24)29(40)39(22)23-15-31(16-23)11-12-31/h5-10,14,18,22-23H,11-13,15-17H2,1-4H3,(H,36,37,38)/t22-/m1/s1
InChIKeyAWDBWJZDCFVCRE-JOCHJYFZSA-N
MW628.72 g/mol
LogP6.77
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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 163243258) has the molecular formula C32H35F3N4O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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 CID163243258
Molecular FormulaC32H35F3N4O4S
Molecular Weight628.72 g/mol
Exact Mass628.23
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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(C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)C)N(C1CC3(CC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C32H35F3N4O4S/c1-18(2)13-22-17-43-28-26(32(33,34)35)27(25-19(3)7-5-8-20(25)4)36-30(37-28)38-44(41,42)24-10-6-9-21(14-24)29(40)39(22)23-15-31(16-23)11-12-31/h5-10,14,18,22-23H,11-13,15-17H2,1-4H3,(H,36,37,38)/t22-/m1/s1
InChIKeyAWDBWJZDCFVCRE-JOCHJYFZSA-N
XLogP6.77
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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

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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-spiro[2.3]hexan-5-yl-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)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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 163243258) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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(C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)C)N(C1CC3(CC3)C1)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-spiro[2.3]hexan-5-yl-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 AWDBWJZDCFVCRE-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H35F3N4O4S/c1-18(2)13-22-17-43-28-26(32(33,34)35)27(25-19(3)7-5-8-20(25)4)36-30(37-28)38-44(41,42)24-10-6-9-21(14-24)29(40)39(22)23-15-31(16-23)11-12-31/h5-10,14,18,22-23H,11-13,15-17H2,1-4H3,(H,36,37,38)/t22-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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 628.72 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-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 163243258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).