(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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

C25H28N4O4S — CID 170414165

IUPAC(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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
SMILESCc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C25H28N4O4S/c1-16-8-5-6-11-20(16)21-13-22-28-24(27-21)29-34(31,32)19-10-7-9-17(12-19)23(30)26-18(15-33-22)14-25(2,3)4/h5-13,18H,14-15H2,1-4H3,(H,26,30)(H,27,28,29)/t18-/m1/s1
InChIKeyLHZUWHXKOVMHCO-GOSISDBHSA-N
MW480.59 g/mol
LogP4.18
Rot. Bonds2

About (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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

(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 (PubChem CID 170414165) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 Properties

Compound Name(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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
PubChem CID170414165
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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
SMILESCc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C25H28N4O4S/c1-16-8-5-6-11-20(16)21-13-22-28-24(27-21)29-34(31,32)19-10-7-9-17(12-19)23(30)26-18(15-33-22)14-25(2,3)4/h5-13,18H,14-15H2,1-4H3,(H,26,30)(H,27,28,29)/t18-/m1/s1
InChIKeyLHZUWHXKOVMHCO-GOSISDBHSA-N
XLogP4.18
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 with MolForge

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Launch Full Analysis

Related Compounds

(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170411199
(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
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409236
(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-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-(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-(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)-12-cyclobutyl-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 163245548
(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)-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)-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-(2,6-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

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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?
The IUPAC name of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 170414165) is (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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.
What is the SMILES notation for (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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?
The canonical SMILES for (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 is Cc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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?
The InChIKey is LHZUWHXKOVMHCO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-8-5-6-11-20(16)21-13-22-28-24(27-21)29-34(31,32)19-10-7-9-17(12-19)23(30)26-18(15-33-22)14-25(2,3)4/h5-13,18H,14-15H2,1-4H3,(H,26,30)(H,27,28,29)/t18-/m1/s1.
What are the key properties of (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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?
(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 has a molecular weight of 480.59 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 is sourced from PubChem (CID 170414165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).