[2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate

C21H23BrN2O3 — CID 154791289

IUPAC[2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1N1CCn2c(cc3c2CCCCC3)C1=O
InChIInChI=1S/C21H23BrN2O3/c1-14(25)27-13-16-17(22)7-5-9-19(16)24-11-10-23-18-8-4-2-3-6-15(18)12-20(23)21(24)26/h5,7,9,12H,2-4,6,8,10-11,13H2,1H3
InChIKeyJXXHHJPZUCUOCI-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.24
Rot. Bonds3

About [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate

[2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate (PubChem CID 154791289) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate
PubChem CID154791289
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name[2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1N1CCn2c(cc3c2CCCCC3)C1=O
InChIInChI=1S/C21H23BrN2O3/c1-14(25)27-13-16-17(22)7-5-9-19(16)24-11-10-23-18-8-4-2-3-6-15(18)12-20(23)21(24)26/h5,7,9,12H,2-4,6,8,10-11,13H2,1H3
InChIKeyJXXHHJPZUCUOCI-UHFFFAOYSA-N
XLogP4.24
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate?
The IUPAC name of [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate (CID 154791289) is [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate?
The canonical SMILES for [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate is CC(=O)OCc1c(Br)cccc1N1CCn2c(cc3c2CCCCC3)C1=O.
What is the InChIKey of [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate?
The InChIKey is JXXHHJPZUCUOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-14(25)27-13-16-17(22)7-5-9-19(16)24-11-10-23-18-8-4-2-3-6-15(18)12-20(23)21(24)26/h5,7,9,12H,2-4,6,8,10-11,13H2,1H3.
What are the key properties of [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate?
[2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate has a molecular weight of 431.33 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate is sourced from PubChem (CID 154791289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).