(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

C21H19BrN2O3 — CID 92879007

IUPAC(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
SMILESCOc1ccc(C)cc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C
InChIInChI=1S/C21H19BrN2O3/c1-11-4-5-18(27-3)17(6-11)23-21(26)16-10-24-12(2)7-13-8-14(22)9-15(19(13)24)20(16)25/h4-6,8-10,12H,7H2,1-3H3,(H,23,26)/t12-/m0/s1
InChIKeyQXHAQYCBZIHSBP-LBPRGKRZSA-N
MW427.30 g/mol
LogP4.45
Rot. Bonds3

About (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

(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 (PubChem CID 92879007) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92879007
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name(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
SMILESCOc1ccc(C)cc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C
InChIInChI=1S/C21H19BrN2O3/c1-11-4-5-18(27-3)17(6-11)23-21(26)16-10-24-12(2)7-13-8-14(22)9-15(19(13)24)20(16)25/h4-6,8-10,12H,7H2,1-3H3,(H,23,26)/t12-/m0/s1
InChIKeyQXHAQYCBZIHSBP-LBPRGKRZSA-N
XLogP4.45
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(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)-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)-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
4-bromo-N-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 17410270
2,4-dibromo-N-(2-methoxy-5-methylphenyl)benzamide
CID 103882118
5-bromo-2-chloro-N-(2-methoxy-5-methylphenyl)benzamide
CID 2529315
2-bromo-N-(5-bromo-2-methoxyphenyl)-5-methylbenzamide
CID 80974126
2,5-dibromo-N-(2-methoxy-5-methylphenyl)thiophene-3-carboxamide
CID 113237216
2-bromo-N-(2-methoxy-5-methylphenyl)-3-methylbenzamide
CID 103852727
N-(2-bromo-5-methylphenyl)-2-methoxy-5-methylbenzamide
CID 82706830
N-(2-methoxy-5-methylphenyl)-1-methylindole-3-carboxamide
CID 9208634

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C)cc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is QXHAQYCBZIHSBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-11-4-5-18(27-3)17(6-11)23-21(26)16-10-24-12(2)7-13-8-14(22)9-15(19(13)24)20(16)25/h4-6,8-10,12H,7H2,1-3H3,(H,23,26)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.30 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92879007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).