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

C31H34FN5O4 — CID 146482158

IUPAC8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCC(C)(C)O)cc12
InChIInChI=1S/C31H34FN5O4/c1-16-10-20(32)11-17(2)27(16)41-25-9-8-19(31(6,7)40)12-21(25)23-14-37-18(3)35-36-28(37)26-22(23)13-24(34-26)29(38)33-15-30(4,5)39/h8-14,34,39-40H,15H2,1-7H3,(H,33,38)
InChIKeyUEQNIMUJMAOEPK-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.46
Rot. Bonds7

About 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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]-N-(2-hydroxy-2-methylpropyl)-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (PubChem CID 146482158) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.

Molecular Properties

Compound Name8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
PubChem CID146482158
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCC(C)(C)O)cc12
InChIInChI=1S/C31H34FN5O4/c1-16-10-20(32)11-17(2)27(16)41-25-9-8-19(31(6,7)40)12-21(25)23-14-37-18(3)35-36-28(37)26-22(23)13-24(34-26)29(38)33-15-30(4,5)39/h8-14,34,39-40H,15H2,1-7H3,(H,33,38)
InChIKeyUEQNIMUJMAOEPK-UHFFFAOYSA-N
XLogP5.46
TPSA124.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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]-N-(2-hydroxy-2-methylpropyl)-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (CID 146482158) is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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)NCC(C)(C)O)cc12.
What is the InChIKey of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The InChIKey is UEQNIMUJMAOEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-16-10-20(32)11-17(2)27(16)41-25-9-8-19(31(6,7)40)12-21(25)23-14-37-18(3)35-36-28(37)26-22(23)13-24(34-26)29(38)33-15-30(4,5)39/h8-14,34,39-40H,15H2,1-7H3,(H,33,38).
What are the key properties of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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 559.64 g/mol, XLogP of 5.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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]-N-(2-hydroxy-2-methylpropyl)-5-methyl-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 146482158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).