8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

C30H32FN5O5S — CID 175012833

About 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (PubChem CID 175012833) has the molecular formula C30H32FN5O5S and a molecular weight of 593.68 g/mol. Its IUPAC name is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.

Molecular Properties

• Compound Name: 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
• PubChem CID: 175012833
• Molecular Formula: C30H32FN5O5S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
• SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCCS(C)(=O)=O)cc12
• InChI: InChI=1S/C30H32FN5O5S/c1-16-11-20(31)12-17(2)27(16)41-25-8-7-19(30(4,5)38)13-21(25)23-15-36-18(3)34-35-28(36)26-22(23)14-24(33-26)29(37)32-9-10-42(6,39)40/h7-8,11-15,33,38H,9-10H2,1-6H3,(H,32,37)
• InChIKey: KRKHGAFXCKINAQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?

The IUPAC name of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (CID 175012833) is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.

What is the SMILES notation for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?

The canonical SMILES for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCCS(C)(=O)=O)cc12.

What is the InChIKey of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?

The InChIKey is KRKHGAFXCKINAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5S/c1-16-11-20(31)12-17(2)27(16)41-25-8-7-19(30(4,5)38)13-21(25)23-15-36-18(3)34-35-28(36)26-22(23)14-24(33-26)29(37)32-9-10-42(6,39)40/h7-8,11-15,33,38H,9-10H2,1-6H3,(H,32,37).

What are the key properties of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?

8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is sourced from PubChem (CID 175012833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).