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

C20H17BrN2O2 — CID 92878839

IUPAC6-bromo-9-oxo-N-[(1R)-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)CC2)c1ccccc1
InChIInChI=1S/C20H17BrN2O2/c1-12(13-5-3-2-4-6-13)22-20(25)17-11-23-8-7-14-9-15(21)10-16(18(14)23)19(17)24/h2-6,9-12H,7-8H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyDYOUMGUPTIVEPC-GFCCVEGCSA-N
MW397.27 g/mol
LogP3.81
Rot. Bonds3

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

6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 92878839) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound Name6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID92878839
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name6-bromo-9-oxo-N-[(1R)-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)CC2)c1ccccc1
InChIInChI=1S/C20H17BrN2O2/c1-12(13-5-3-2-4-6-13)22-20(25)17-11-23-8-7-14-9-15(21)10-16(18(14)23)19(17)24/h2-6,9-12H,7-8H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyDYOUMGUPTIVEPC-GFCCVEGCSA-N
XLogP3.81
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-9-oxo-N-[(1R)-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

9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878672
(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
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132742
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
N-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
CID 30131803
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]benzoic acid
CID 81356390
2-chloro-7-cyclopropyl-4-oxo-N-(1-phenylethyl)thieno[2,3-b]pyridine-5-carboxamide
CID 577401
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384
6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54072530
1-ethyl-6-methoxy-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
CID 30132817

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of 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) is 6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for 6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for 6-bromo-9-oxo-N-[(1R)-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)CC2)c1ccccc1.
What is the InChIKey of 6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is DYOUMGUPTIVEPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-12(13-5-3-2-4-6-13)22-20(25)17-11-23-8-7-14-9-15(21)10-16(18(14)23)19(17)24/h2-6,9-12H,7-8H2,1H3,(H,22,25)/t12-/m1/s1.
What are the key properties of 6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 397.27 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 92878839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).