(11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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

C34H38FN7O4S — CID 171465014

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CC[C@H]3C)n1)[C@H](CC(C)(C)F)CO2
InChIInChI=1S/C34H38FN7O4S/c1-21-8-6-9-22(2)31(21)28-15-30-39-33(38-28)40-47(44,45)27-11-7-10-24(14-27)32(43)42(26(20-46-30)16-34(4,5)35)19-25-17-36-18-29(37-25)41-13-12-23(41)3/h6-11,14-15,17-18,23,26H,12-13,16,19-20H2,1-5H3,(H,38,39,40)/t23-,26-/m1/s1
InChIKeyUOJSBQQYEMESPW-ZEQKJWHPSA-N
MW659.79 g/mol
LogP5.49
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171465014) has the molecular formula C34H38FN7O4S and a molecular weight of 659.79 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 CID171465014
Molecular FormulaC34H38FN7O4S
Molecular Weight659.79 g/mol
Exact Mass659.27
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CC[C@H]3C)n1)[C@H](CC(C)(C)F)CO2
InChIInChI=1S/C34H38FN7O4S/c1-21-8-6-9-22(2)31(21)28-15-30-39-33(38-28)40-47(44,45)27-11-7-10-24(14-27)32(43)42(26(20-46-30)16-34(4,5)35)19-25-17-36-18-29(37-25)41-13-12-23(41)3/h6-11,14-15,17-18,23,26H,12-13,16,19-20H2,1-5H3,(H,38,39,40)/t23-,26-/m1/s1
InChIKeyUOJSBQQYEMESPW-ZEQKJWHPSA-N
XLogP5.49
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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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Related Compounds

(11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171465383
(11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171463897
(11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171465118
(11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-yl]pyrazin-2-yl]methyl]-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 171464094
(11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-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
CID 171464242
(11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-yl]pyrazin-2-yl]methyl]-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 171465089
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-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 171465183
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2R)-2-(oxan-4-yl)pyrrolidin-1-yl]pyrazin-2-yl]methyl]-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 171465093
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[(2R)-2-methylazetidin-1-yl]pyrimidin-2-yl]methyl]-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 171464552
(11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 171464649
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrazin-2-yl]methyl]-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 163244260
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-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 171464834

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171465014) is (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CC[C@H]3C)n1)[C@H](CC(C)(C)F)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 UOJSBQQYEMESPW-ZEQKJWHPSA-N. The full InChI is InChI=1S/C34H38FN7O4S/c1-21-8-6-9-22(2)31(21)28-15-30-39-33(38-28)40-47(44,45)27-11-7-10-24(14-27)32(43)42(26(20-46-30)16-34(4,5)35)19-25-17-36-18-29(37-25)41-13-12-23(41)3/h6-11,14-15,17-18,23,26H,12-13,16,19-20H2,1-5H3,(H,38,39,40)/t23-,26-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 659.79 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-fluoro-2-methylpropyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171465014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).