(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

C21H19BrN2O2 — CID 92878983

IUPAC(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
SMILESCc1cc(C)cc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)c1
InChIInChI=1S/C21H19BrN2O2/c1-11-4-12(2)6-16(5-11)23-21(26)18-10-24-13(3)7-14-8-15(22)9-17(19(14)24)20(18)25/h4-6,8-10,13H,7H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyVCSBKZHJXAHTEC-CYBMUJFWSA-N
MW411.30 g/mol
LogP4.75
Rot. Bonds2

About (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

(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 (PubChem CID 92878983) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92878983
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name(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
SMILESCc1cc(C)cc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)c1
InChIInChI=1S/C21H19BrN2O2/c1-11-4-12(2)6-16(5-11)23-21(26)18-10-24-13(3)7-14-8-15(22)9-17(19(14)24)20(18)25/h4-6,8-10,13H,7H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyVCSBKZHJXAHTEC-CYBMUJFWSA-N
XLogP4.75
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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
N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 133197655
(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-(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-(4-carbamoylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878901
(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
(2S)-N-(2,5-dimethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878775

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)c1.
What is the InChIKey of (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?
The InChIKey is VCSBKZHJXAHTEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-11-4-12(2)6-16(5-11)23-21(26)18-10-24-13(3)7-14-8-15(22)9-17(19(14)24)20(18)25/h4-6,8-10,13H,7H2,1-3H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.30 g/mol, XLogP of 4.75, 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-(3,5-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 92878983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).