(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C25H28N4O3S — CID 170407412

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)c1cccc(c1)C(=O)N[C@H](CC(C)C)CO2
InChIInChI=1S/C25H28N4O3S/c1-15(2)11-19-14-32-22-13-21(23-16(3)7-5-8-17(23)4)27-25(28-22)29-33(31)20-10-6-9-18(12-20)24(30)26-19/h5-10,12-13,15,19H,11,14H2,1-4H3,(H,26,30)(H,27,28,29)/t19-,33?/m1/s1
InChIKeyPZDWRLUZDSLHNM-SZFQZUEASA-N
MW464.59 g/mol
LogP4.43
Rot. Bonds3

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 170407412) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 CID170407412
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)c1cccc(c1)C(=O)N[C@H](CC(C)C)CO2
InChIInChI=1S/C25H28N4O3S/c1-15(2)11-19-14-32-22-13-21(23-16(3)7-5-8-17(23)4)27-25(28-22)29-33(31)20-10-6-9-18(12-20)24(30)26-19/h5-10,12-13,15,19H,11,14H2,1-4H3,(H,26,30)(H,27,28,29)/t19-,33?/m1/s1
InChIKeyPZDWRLUZDSLHNM-SZFQZUEASA-N
XLogP4.43
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 170407412) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)c1cccc(c1)C(=O)N[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 PZDWRLUZDSLHNM-SZFQZUEASA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-15(2)11-19-14-32-22-13-21(23-16(3)7-5-8-17(23)4)27-25(28-22)29-33(31)20-10-6-9-18(12-20)24(30)26-19/h5-10,12-13,15,19H,11,14H2,1-4H3,(H,26,30)(H,27,28,29)/t19-,33?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 464.59 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 170407412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).