2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone

C20H20BrNO3 — CID 140922749

IUPAC2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[C@@H]2CO[C@H]3c4ccc(Br)cc4CCN23)cc1
InChIInChI=1S/C20H20BrNO3/c1-24-17-5-2-13(3-6-17)19(23)11-16-12-25-20-18-7-4-15(21)10-14(18)8-9-22(16)20/h2-7,10,16,20H,8-9,11-12H2,1H3/t16-,20+/m1/s1
InChIKeyLCNCGKONEIOCGT-UZLBHIALSA-N
MW402.29 g/mol
LogP3.99
Rot. Bonds4

About 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone

2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 140922749) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID140922749
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[C@@H]2CO[C@H]3c4ccc(Br)cc4CCN23)cc1
InChIInChI=1S/C20H20BrNO3/c1-24-17-5-2-13(3-6-17)19(23)11-16-12-25-20-18-7-4-15(21)10-14(18)8-9-22(16)20/h2-7,10,16,20H,8-9,11-12H2,1H3/t16-,20+/m1/s1
InChIKeyLCNCGKONEIOCGT-UZLBHIALSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 57284335
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
CID 138374025
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 171697783
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-4-methoxybenzamide
CID 66663510
2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid
CID 67299378
2-[1-(3,4-dimethoxyphenyl)pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 141157601
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 49015114
1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
CID 26818220

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone (CID 140922749) is 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[C@@H]2CO[C@H]3c4ccc(Br)cc4CCN23)cc1.
What is the InChIKey of 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is LCNCGKONEIOCGT-UZLBHIALSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-24-17-5-2-13(3-6-17)19(23)11-16-12-25-20-18-7-4-15(21)10-14(18)8-9-22(16)20/h2-7,10,16,20H,8-9,11-12H2,1H3/t16-,20+/m1/s1.
What are the key properties of 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone?
2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 402.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 140922749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).