(11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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

C21H21F3N6O4S — CID 170411243

IUPAC(11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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
SMILESCC(C)C[C@@H]1COc2cc(-n3ccc(C(F)(F)F)n3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C21H21F3N6O4S/c1-12(2)8-14-11-34-18-10-17(30-7-6-16(28-30)21(22,23)24)26-20(27-18)29-35(32,33)15-5-3-4-13(9-15)19(31)25-14/h3-7,9-10,12,14H,8,11H2,1-2H3,(H,25,31)(H,26,27,29)/t14-/m1/s1
InChIKeyUMOFEHNKDSZCDW-CQSZACIVSA-N
MW510.50 g/mol
LogP3.02
Rot. Bonds3

About (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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 170411243) has the molecular formula C21H21F3N6O4S and a molecular weight of 510.50 g/mol. Its IUPAC name is (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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 CID170411243
Molecular FormulaC21H21F3N6O4S
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name(11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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
SMILESCC(C)C[C@@H]1COc2cc(-n3ccc(C(F)(F)F)n3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C21H21F3N6O4S/c1-12(2)8-14-11-34-18-10-17(30-7-6-16(28-30)21(22,23)24)26-20(27-18)29-35(32,33)15-5-3-4-13(9-15)19(31)25-14/h3-7,9-10,12,14H,8,11H2,1-2H3,(H,25,31)(H,26,27,29)/t14-/m1/s1
InChIKeyUMOFEHNKDSZCDW-CQSZACIVSA-N
XLogP3.02
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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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Related Compounds

(11R)-11-(2-methylpropyl)-6-[2-(2-methylpropyl)pyrazol-3-yl]-2,2-dioxo-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 163243868
(11R)-6-(2-methoxyphenyl)-11-(2-methylpropyl)-2,2-dioxo-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 170411436
(11R)-6-(cyclopenten-1-yl)-11-(2-methylpropyl)-2,2-dioxo-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 170411354
(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-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 170411532
(11R)-6-(2-cyclopropylphenyl)-11-(2-methylpropyl)-2,2-dioxo-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 163243595
(11R)-6-(2,6-dimethylcyclohexen-1-yl)-11-(2-methylpropyl)-2,2-dioxo-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 163243935
(11R)-6-(4,4-dimethylcyclohexen-1-yl)-11-(2-methylpropyl)-2,2-dioxo-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 170411367
(11R)-6-[2-(hydroxymethyl)-6-methylphenyl]-11-(2-methylpropyl)-2,2-dioxo-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 170403169
(11R)-6-(2-benzylpyrazol-3-yl)-11-(2-methylpropyl)-2,2-dioxo-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 170411547
(11R)-6-(5-methoxy-2-methylphenyl)-11-(2-methylpropyl)-2,2-dioxo-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 170411175
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,16,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170412286
(11R)-6-(2,6-dimethylphenyl)-11-ethyl-2,2-dioxo-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 163243727

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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 170411243) is (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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 CC(C)C[C@@H]1COc2cc(-n3ccc(C(F)(F)F)n3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1.
What is the InChIKey of (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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 UMOFEHNKDSZCDW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F3N6O4S/c1-12(2)8-14-11-34-18-10-17(30-7-6-16(28-30)21(22,23)24)26-20(27-18)29-35(32,33)15-5-3-4-13(9-15)19(31)25-14/h3-7,9-10,12,14H,8,11H2,1-2H3,(H,25,31)(H,26,27,29)/t14-/m1/s1.
What are the key properties of (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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 510.50 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2-methylpropyl)-2,2-dioxo-6-[3-(trifluoromethyl)pyrazol-1-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 170411243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).