(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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

C35H42F3N5O4S — CID 163245625

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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(C1CC3(CCN(CC(F)(F)F)CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C35H42F3N5O4S/c1-22(2)15-26-20-47-30-17-29(31-23(3)7-5-8-24(31)4)39-33(40-30)41-48(45,46)28-10-6-9-25(16-28)32(44)43(26)27-18-34(19-27)11-13-42(14-12-34)21-35(36,37)38/h5-10,16-17,22,26-27H,11-15,18-21H2,1-4H3,(H,39,40,41)/t26-/m1/s1
InChIKeyKOCGZHAAHHEWTH-AREMUKBSSA-N
MW685.81 g/mol
LogP6.62
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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 163245625) has the molecular formula C35H42F3N5O4S and a molecular weight of 685.81 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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 CID163245625
Molecular FormulaC35H42F3N5O4S
Molecular Weight685.81 g/mol
Exact Mass685.29
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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(C1CC3(CCN(CC(F)(F)F)CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C35H42F3N5O4S/c1-22(2)15-26-20-47-30-17-29(31-23(3)7-5-8-24(31)4)39-33(40-30)41-48(45,46)28-10-6-9-25(16-28)32(44)43(26)27-18-34(19-27)11-13-42(14-12-34)21-35(36,37)38/h5-10,16-17,22,26-27H,11-15,18-21H2,1-4H3,(H,39,40,41)/t26-/m1/s1
InChIKeyKOCGZHAAHHEWTH-AREMUKBSSA-N
XLogP6.62
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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 163245625) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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(C1CC3(CCN(CC(F)(F)F)CC3)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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 KOCGZHAAHHEWTH-AREMUKBSSA-N. The full InChI is InChI=1S/C35H42F3N5O4S/c1-22(2)15-26-20-47-30-17-29(31-23(3)7-5-8-24(31)4)39-33(40-30)41-48(45,46)28-10-6-9-25(16-28)32(44)43(26)27-18-34(19-27)11-13-42(14-12-34)21-35(36,37)38/h5-10,16-17,22,26-27H,11-15,18-21H2,1-4H3,(H,39,40,41)/t26-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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 685.81 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[7-(2,2,2-trifluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-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 163245625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).