(11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene

C28H27F3N4OS — CID 163243617

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)N[C@H](C)CO2.FC(F)(F)c1ccccc1
InChIInChI=1S/C21H22N4OS.C7H5F3/c1-13-6-4-7-14(2)20(13)18-11-19-24-21(23-18)25-27-17-9-5-8-16(10-17)22-15(3)12-26-19;8-7(9,10)6-4-2-1-3-5-6/h4-11,15,22H,12H2,1-3H3,(H,23,24,25);1-5H/t15-;/m1./s1
InChIKeyMSGAVALLOQUJEJ-XFULWGLBSA-N
MW524.61 g/mol
LogP7.78
Rot. Bonds1

About (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene

(11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene (PubChem CID 163243617) has the molecular formula C28H27F3N4OS and a molecular weight of 524.61 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene
PubChem CID163243617
Molecular FormulaC28H27F3N4OS
Molecular Weight524.61 g/mol
Exact Mass524.19
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)N[C@H](C)CO2.FC(F)(F)c1ccccc1
InChIInChI=1S/C21H22N4OS.C7H5F3/c1-13-6-4-7-14(2)20(13)18-11-19-24-21(23-18)25-27-17-9-5-8-16(10-17)22-15(3)12-26-19;8-7(9,10)6-4-2-1-3-5-6/h4-11,15,22H,12H2,1-3H3,(H,23,24,25);1-5H/t15-;/m1./s1
InChIKeyMSGAVALLOQUJEJ-XFULWGLBSA-N
XLogP7.78
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene (CID 163243617) is (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)N[C@H](C)CO2.FC(F)(F)c1ccccc1.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene?
The InChIKey is MSGAVALLOQUJEJ-XFULWGLBSA-N. The full InChI is InChI=1S/C21H22N4OS.C7H5F3/c1-13-6-4-7-14(2)20(13)18-11-19-24-21(23-18)25-27-17-9-5-8-16(10-17)22-15(3)12-26-19;8-7(9,10)6-4-2-1-3-5-6/h4-11,15,22H,12H2,1-3H3,(H,23,24,25);1-5H/t15-;/m1./s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene?
(11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene has a molecular weight of 524.61 g/mol, XLogP of 7.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene is sourced from PubChem (CID 163243617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).