N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide

C18H23BrN2O2 — CID 9295385

IUPACN-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O2/c19-16-7-5-14(6-8-16)18(23)20-11-17(22)21-10-9-13-3-1-2-4-15(13)12-21/h5-8,13,15H,1-4,9-12H2,(H,20,23)/t13-,15+/m0/s1
InChIKeyYJXYRETWXNYKQY-DZGCQCFKSA-N
MW379.30 g/mol
LogP3.22
Rot. Bonds3

About N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide

N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide (PubChem CID 9295385) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
PubChem CID9295385
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC NameN-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O2/c19-16-7-5-14(6-8-16)18(23)20-11-17(22)21-10-9-13-3-1-2-4-15(13)12-21/h5-8,13,15H,1-4,9-12H2,(H,20,23)/t13-,15+/m0/s1
InChIKeyYJXYRETWXNYKQY-DZGCQCFKSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide with MolForge

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Related Compounds

N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295389
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9295468
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
CID 9296439
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574477
4-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411306
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364264
4-bromo-N-[2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 112806843
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide
CID 119380849
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
CID 66794701
(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
CID 82963322
1-[2-[(4-tert-butylbenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533814
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
CID 113220942

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide?
The IUPAC name of N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide (CID 9295385) is N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide is O=C(NCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide?
The InChIKey is YJXYRETWXNYKQY-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c19-16-7-5-14(6-8-16)18(23)20-11-17(22)21-10-9-13-3-1-2-4-15(13)12-21/h5-8,13,15H,1-4,9-12H2,(H,20,23)/t13-,15+/m0/s1.
What are the key properties of N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide?
N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide has a molecular weight of 379.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide is sourced from PubChem (CID 9295385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).