6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C22H21BrN2O2 — CID 132667676

IUPAC6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)CC2C
InChIInChI=1S/C22H21BrN2O2/c1-4-14-7-5-6-12(2)19(14)24-22(27)18-11-25-13(3)8-15-9-16(23)10-17(20(15)25)21(18)26/h5-7,9-11,13H,4,8H2,1-3H3,(H,24,27)
InChIKeyVWZDCDNVXXHUCG-UHFFFAOYSA-N
MW425.33 g/mol
LogP5.00
Rot. Bonds3

About 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 132667676) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID132667676
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)CC2C
InChIInChI=1S/C22H21BrN2O2/c1-4-14-7-5-6-12(2)19(14)24-22(27)18-11-25-13(3)8-15-9-16(23)10-17(20(15)25)21(18)26/h5-7,9-11,13H,4,8H2,1-3H3,(H,24,27)
InChIKeyVWZDCDNVXXHUCG-UHFFFAOYSA-N
XLogP5.00
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-N-(4-bromo-2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801664
(2S)-N-(2-bromophenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878876
(2R)-6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878947
(2R)-N-(3-acetylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878787
(2S)-N-[4-(2-amino-2-oxoethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769835
N-(4-bromo-2,6-dimethylphenyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801650
2-bromo-N-(2-ethyl-6-methylphenyl)-5-fluorobenzamide
CID 24693167
N-(2-ethyl-6-methylphenyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 110858010
2-(6-bromo-4-oxoquinolin-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 100736482
3-bromo-N-(2-ethyl-6-methylphenyl)-4-methylbenzamide
CID 4936095
N-(2-ethyl-6-methylphenyl)-4-fluoro-2-methylbenzamide
CID 115573702
2-(4-bromo-2-methylanilino)-N-(2-ethyl-6-methylphenyl)acetamide
CID 9106775

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 132667676) is 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is CCc1cccc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)CC2C.
What is the InChIKey of 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is VWZDCDNVXXHUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c1-4-14-7-5-6-12(2)19(14)24-22(27)18-11-25-13(3)8-15-9-16(23)10-17(20(15)25)21(18)26/h5-7,9-11,13H,4,8H2,1-3H3,(H,24,27).
What are the key properties of 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 425.33 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 132667676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).