[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate

C21H22BrNO3S — CID 67016211

IUPAC[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C21H22BrNO3S/c1-12(24)26-11-15-16(22)5-4-6-17(15)23-8-7-13-14-9-21(2,3)10-18(14)27-19(13)20(23)25/h4-6H,7-11H2,1-3H3
InChIKeyPLCHJLOMWGLUJS-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.90
Rot. Bonds3

About [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate

[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate (PubChem CID 67016211) has the molecular formula C21H22BrNO3S and a molecular weight of 448.38 g/mol. Its IUPAC name is [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate
PubChem CID67016211
Molecular FormulaC21H22BrNO3S
Molecular Weight448.38 g/mol
Exact Mass447.05
IUPAC Name[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C21H22BrNO3S/c1-12(24)26-11-15-16(22)5-4-6-17(15)23-8-7-13-14-9-21(2,3)10-18(14)27-19(13)20(23)25/h4-6H,7-11H2,1-3H3
InChIKeyPLCHJLOMWGLUJS-UHFFFAOYSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate?
The IUPAC name of [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate (CID 67016211) is [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate?
The canonical SMILES for [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate is CC(=O)OCc1c(Br)cccc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate?
The InChIKey is PLCHJLOMWGLUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3S/c1-12(24)26-11-15-16(22)5-4-6-17(15)23-8-7-13-14-9-21(2,3)10-18(14)27-19(13)20(23)25/h4-6H,7-11H2,1-3H3.
What are the key properties of [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate?
[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate has a molecular weight of 448.38 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate is sourced from PubChem (CID 67016211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).