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

C21H18Br2N2O2 — CID 100801695

IUPAC(2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C
InChIInChI=1S/C21H18Br2N2O2/c1-10-4-14(22)5-11(2)18(10)24-21(27)17-9-25-12(3)6-13-7-15(23)8-16(19(13)25)20(17)26/h4-5,7-9,12H,6H2,1-3H3,(H,24,27)/t12-/m1/s1
InChIKeySSDSQPKRIWBABE-GFCCVEGCSA-N
MW490.20 g/mol
LogP5.51
Rot. Bonds2

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

(2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 100801695) has the molecular formula C21H18Br2N2O2 and a molecular weight of 490.20 g/mol. Its IUPAC name is (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound Name(2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID100801695
Molecular FormulaC21H18Br2N2O2
Molecular Weight490.20 g/mol
Exact Mass487.97
IUPAC Name(2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C
InChIInChI=1S/C21H18Br2N2O2/c1-10-4-14(22)5-11(2)18(10)24-21(27)17-9-25-12(3)6-13-7-15(23)8-16(19(13)25)20(17)26/h4-5,7-9,12H,6H2,1-3H3,(H,24,27)/t12-/m1/s1
InChIKeySSDSQPKRIWBABE-GFCCVEGCSA-N
XLogP5.51
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.20
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-6-bromo-N-(3,5-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878983
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
(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)-6-bromo-N-(2-methoxy-5-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92879007
(2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92879001
(2S)-6-bromo-2-methyl-9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878952
(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
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
(2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801712
(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)-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
6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 133221287

Frequently Asked Questions

What is the IUPAC name of (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 100801695) is (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-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 (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C.
What is the InChIKey of (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is SSDSQPKRIWBABE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18Br2N2O2/c1-10-4-14(22)5-11(2)18(10)24-21(27)17-9-25-12(3)6-13-7-15(23)8-16(19(13)25)20(17)26/h4-5,7-9,12H,6H2,1-3H3,(H,24,27)/t12-/m1/s1.
What are the key properties of (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
(2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-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 490.20 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-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 100801695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).