(11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen

C31H37F3N4O4S — CID 163245144

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1(C)CCC1)[C@H](CC(C)(C)C(F)(F)F)CO2.[H][H]
InChIInChI=1S/C31H35F3N4O4S.H2/c1-19-9-6-10-20(2)26(19)24-16-25-36-28(35-24)37-43(40,41)23-12-7-11-21(15-23)27(39)38(30(5)13-8-14-30)22(18-42-25)17-29(3,4)31(32,33)34;/h6-7,9-12,15-16,22H,8,13-14,17-18H2,1-5H3,(H,35,36,37);1H/t22-;/m1./s1
InChIKeyASPQMONNOHROKU-VZYDHVRKSA-N
MW618.72 g/mol
LogP6.93
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen

(11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen (PubChem CID 163245144) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen
PubChem CID163245144
Molecular FormulaC31H37F3N4O4S
Molecular Weight618.72 g/mol
Exact Mass618.25
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1(C)CCC1)[C@H](CC(C)(C)C(F)(F)F)CO2.[H][H]
InChIInChI=1S/C31H35F3N4O4S.H2/c1-19-9-6-10-20(2)26(19)24-16-25-36-28(35-24)37-43(40,41)23-12-7-11-21(15-23)27(39)38(30(5)13-8-14-30)22(18-42-25)17-29(3,4)31(32,33)34;/h6-7,9-12,15-16,22H,8,13-14,17-18H2,1-5H3,(H,35,36,37);1H/t22-;/m1./s1
InChIKeyASPQMONNOHROKU-VZYDHVRKSA-N
XLogP6.93
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen (CID 163245144) is (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1(C)CCC1)[C@H](CC(C)(C)C(F)(F)F)CO2.[H][H].
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen?
The InChIKey is ASPQMONNOHROKU-VZYDHVRKSA-N. The full InChI is InChI=1S/C31H35F3N4O4S.H2/c1-19-9-6-10-20(2)26(19)24-16-25-36-28(35-24)37-43(40,41)23-12-7-11-21(15-23)27(39)38(30(5)13-8-14-30)22(18-42-25)17-29(3,4)31(32,33)34;/h6-7,9-12,15-16,22H,8,13-14,17-18H2,1-5H3,(H,35,36,37);1H/t22-;/m1./s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen?
(11R)-6-(2,6-dimethylphenyl)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen has a molecular weight of 618.72 g/mol, XLogP of 6.93, 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)-12-(1-methylcyclobutyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 hydrogen is sourced from PubChem (CID 163245144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).