8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

C21H23NO3 — CID 59572821

IUPAC8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCc1cc2c(o1)Oc1occc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C21H23NO3/c1-12-9-15(21(4,5)6)10-13(2)18(12)22-16-7-8-23-19(16)25-20-17(22)11-14(3)24-20/h7-11H,1-6H3
InChIKeyHWMVFFNGGKCNTH-UHFFFAOYSA-N
MW337.42 g/mol
LogP6.67
Rot. Bonds1

About 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (PubChem CID 59572821) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.

Molecular Properties

Compound Name8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
PubChem CID59572821
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCc1cc2c(o1)Oc1occc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C21H23NO3/c1-12-9-15(21(4,5)6)10-13(2)18(12)22-16-7-8-23-19(16)25-20-17(22)11-14(3)24-20/h7-11H,1-6H3
InChIKeyHWMVFFNGGKCNTH-UHFFFAOYSA-N
XLogP6.67
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene 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-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The IUPAC name of 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (CID 59572821) is 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.
What is the SMILES notation for 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The canonical SMILES for 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is Cc1cc2c(o1)Oc1occc1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The InChIKey is HWMVFFNGGKCNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-12-9-15(21(4,5)6)10-13(2)18(12)22-16-7-8-23-19(16)25-20-17(22)11-14(3)24-20/h7-11H,1-6H3.
What are the key properties of 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene has a molecular weight of 337.42 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is sourced from PubChem (CID 59572821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).