(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

C21H19BrN2O2 — CID 92878952

IUPAC(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
SMILESC[C@H](NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C)c1ccccc1
InChIInChI=1S/C21H19BrN2O2/c1-12-8-15-9-16(22)10-17-19(15)24(12)11-18(20(17)25)21(26)23-13(2)14-6-4-3-5-7-14/h3-7,9-13H,8H2,1-2H3,(H,23,26)/t12-,13-/m0/s1
InChIKeyRICSFAVTOIATOO-STQMWFEESA-N
MW411.30 g/mol
LogP4.37
Rot. Bonds3

About (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

(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 (PubChem CID 92878952) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92878952
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name(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
SMILESC[C@H](NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C)c1ccccc1
InChIInChI=1S/C21H19BrN2O2/c1-12-8-15-9-16(22)10-17-19(15)24(12)11-18(20(17)25)21(26)23-13(2)14-6-4-3-5-7-14/h3-7,9-13H,8H2,1-2H3,(H,23,26)/t12-,13-/m0/s1
InChIKeyRICSFAVTOIATOO-STQMWFEESA-N
XLogP4.37
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878839
(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
(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
9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878672
2-chloro-7-cyclopropyl-4-oxo-N-(1-phenylethyl)thieno[2,3-b]pyridine-5-carboxamide
CID 577401
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
(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-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
CID 30131803
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
(2S)-N-butyl-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878679
6-ethoxy-1-methyl-4-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide
CID 30133856
1-ethyl-6-methoxy-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
CID 30132817

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is RICSFAVTOIATOO-STQMWFEESA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-12-8-15-9-16(22)10-17-19(15)24(12)11-18(20(17)25)21(26)23-13(2)14-6-4-3-5-7-14/h3-7,9-13H,8H2,1-2H3,(H,23,26)/t12-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.30 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92878952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).