(11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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

C31H35FN4O4S — CID 163245319

IUPAC(11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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
SMILESCc1cc(F)cc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H35FN4O4S/c1-18(2)10-23-17-40-27-14-26(28-19(3)11-22(32)12-20(28)4)33-30(34-27)35-41(38,39)25-7-5-6-21(13-25)29(37)36(23)24-15-31(16-24)8-9-31/h5-7,11-14,18,23-24H,8-10,15-17H2,1-4H3,(H,33,34,35)/t23-/m1/s1
InChIKeyJQFSKNBOIJJWPO-HSZRJFAPSA-N
MW578.71 g/mol
LogP5.89
Rot. Bonds4

About (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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 163245319) has the molecular formula C31H35FN4O4S and a molecular weight of 578.71 g/mol. Its IUPAC name is (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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 CID163245319
Molecular FormulaC31H35FN4O4S
Molecular Weight578.71 g/mol
Exact Mass578.24
IUPAC Name(11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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
SMILESCc1cc(F)cc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H35FN4O4S/c1-18(2)10-23-17-40-27-14-26(28-19(3)11-22(32)12-20(28)4)33-30(34-27)35-41(38,39)25-7-5-6-21(13-25)29(37)36(23)24-15-31(16-24)8-9-31/h5-7,11-14,18,23-24H,8-10,15-17H2,1-4H3,(H,33,34,35)/t23-/m1/s1
InChIKeyJQFSKNBOIJJWPO-HSZRJFAPSA-N
XLogP5.89
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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 163245319) is (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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 Cc1cc(F)cc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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 JQFSKNBOIJJWPO-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35FN4O4S/c1-18(2)10-23-17-40-27-14-26(28-19(3)11-22(32)12-20(28)4)33-30(34-27)35-41(38,39)25-7-5-6-21(13-25)29(37)36(23)24-15-31(16-24)8-9-31/h5-7,11-14,18,23-24H,8-10,15-17H2,1-4H3,(H,33,34,35)/t23-/m1/s1.
What are the key properties of (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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 578.71 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(4-fluoro-2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-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 163245319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).