(11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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

C33H35F3N4O4S — CID 163243202

IUPAC(11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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](CC1(C(F)(F)F)CC1)N(C1CC3(CC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C33H35F3N4O4S/c1-19-6-4-7-20(2)26(19)27-21(3)28-38-30(37-27)39-45(42,43)25-9-5-8-22(14-25)29(41)40(23-15-31(16-23)10-11-31)24(18-44-28)17-32(12-13-32)33(34,35)36/h4-9,14,23-24H,10-13,15-18H2,1-3H3,(H,37,38,39)/t24-/m1/s1
InChIKeyAIFRXXJAGJYWQF-XMMPIXPASA-N
MW640.73 g/mol
LogP6.75
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 163243202) has the molecular formula C33H35F3N4O4S and a molecular weight of 640.73 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 CID163243202
Molecular FormulaC33H35F3N4O4S
Molecular Weight640.73 g/mol
Exact Mass640.23
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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](CC1(C(F)(F)F)CC1)N(C1CC3(CC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C33H35F3N4O4S/c1-19-6-4-7-20(2)26(19)27-21(3)28-38-30(37-27)39-45(42,43)25-9-5-8-22(14-25)29(41)40(23-15-31(16-23)10-11-31)24(18-44-28)17-32(12-13-32)33(34,35)36/h4-9,14,23-24H,10-13,15-18H2,1-3H3,(H,37,38,39)/t24-/m1/s1
InChIKeyAIFRXXJAGJYWQF-XMMPIXPASA-N
XLogP6.75
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 163243202) is (11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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](CC1(C(F)(F)F)CC1)N(C1CC3(CC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 AIFRXXJAGJYWQF-XMMPIXPASA-N. The full InChI is InChI=1S/C33H35F3N4O4S/c1-19-6-4-7-20(2)26(19)27-21(3)28-38-30(37-27)39-45(42,43)25-9-5-8-22(14-25)29(41)40(23-15-31(16-23)10-11-31)24(18-44-28)17-32(12-13-32)33(34,35)36/h4-9,14,23-24H,10-13,15-18H2,1-3H3,(H,37,38,39)/t24-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 640.73 g/mol, XLogP of 6.75, 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)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 163243202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).