[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C18H21BrClNO3 — CID 9081176

IUPAC[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESO=C(OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H21BrClNO3/c19-13-7-8-15(20)14(10-13)18(23)24-11-17(22)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2/t12-,16-/m0/s1
InChIKeyGJFKZCQDWQWBGN-LRDDRELGSA-N
MW414.73 g/mol
LogP4.44
Rot. Bonds3

About [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 9081176) has the molecular formula C18H21BrClNO3 and a molecular weight of 414.73 g/mol. Its IUPAC name is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID9081176
Molecular FormulaC18H21BrClNO3
Molecular Weight414.73 g/mol
Exact Mass413.04
IUPAC Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESO=C(OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H21BrClNO3/c19-13-7-8-15(20)14(10-13)18(23)24-11-17(22)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2/t12-,16-/m0/s1
InChIKeyGJFKZCQDWQWBGN-LRDDRELGSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate with MolForge

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Related Compounds

[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081155
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286327
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2350891
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289408
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200430
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197855
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563378
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563376
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203023
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203426

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 9081176) is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate is O=C(OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21)c1cc(Br)ccc1Cl.
What is the InChIKey of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is GJFKZCQDWQWBGN-LRDDRELGSA-N. The full InChI is InChI=1S/C18H21BrClNO3/c19-13-7-8-15(20)14(10-13)18(23)24-11-17(22)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2/t12-,16-/m0/s1.
What are the key properties of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 414.73 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 9081176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).