(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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

C33H37F3N4O5S — CID 163245385

IUPAC(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(OC(C)C)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C33H37F3N4O5S/c1-19(2)45-25-14-23(15-25)40-24(17-32(11-12-32)33(34,35)36)18-44-28-16-27(29-20(3)7-5-8-21(29)4)37-31(38-28)39-46(42,43)26-10-6-9-22(13-26)30(40)41/h5-10,13,16,19,23-25H,11-12,14-15,17-18H2,1-4H3,(H,37,38,39)/t23?,24-,25?/m1/s1
InChIKeyLYZWKVAXNWIAKY-OADZCNSWSA-N
MW658.74 g/mol
LogP6.45
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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 163245385) has the molecular formula C33H37F3N4O5S and a molecular weight of 658.74 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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 CID163245385
Molecular FormulaC33H37F3N4O5S
Molecular Weight658.74 g/mol
Exact Mass658.24
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(OC(C)C)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C33H37F3N4O5S/c1-19(2)45-25-14-23(15-25)40-24(17-32(11-12-32)33(34,35)36)18-44-28-16-27(29-20(3)7-5-8-21(29)4)37-31(38-28)39-46(42,43)26-10-6-9-22(13-26)30(40)41/h5-10,13,16,19,23-25H,11-12,14-15,17-18H2,1-4H3,(H,37,38,39)/t23?,24-,25?/m1/s1
InChIKeyLYZWKVAXNWIAKY-OADZCNSWSA-N
XLogP6.45
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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 163245385) is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(OC(C)C)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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 LYZWKVAXNWIAKY-OADZCNSWSA-N. The full InChI is InChI=1S/C33H37F3N4O5S/c1-19(2)45-25-14-23(15-25)40-24(17-32(11-12-32)33(34,35)36)18-44-28-16-27(29-20(3)7-5-8-21(29)4)37-31(38-28)39-46(42,43)26-10-6-9-22(13-26)30(40)41/h5-10,13,16,19,23-25H,11-12,14-15,17-18H2,1-4H3,(H,37,38,39)/t23?,24-,25?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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 658.74 g/mol, XLogP of 6.45, 6 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)-2,2-dioxo-12-(3-propan-2-yloxycyclobutyl)-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 163245385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).