(5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C21H20BrN3O3 — CID 2099390

IUPAC(5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C21H20BrN3O3/c1-21(16-8-4-5-9-17(16)22)19(27)25(20(28)23-21)13-18(26)24-11-10-14-6-2-3-7-15(14)12-24/h2-9H,10-13H2,1H3,(H,23,28)/t21-/m0/s1
InChIKeyRUCDLLPAFORGMI-NRFANRHFSA-N
MW442.31 g/mol
LogP2.80
Rot. Bonds3

About (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 2099390) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID2099390
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name(5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C21H20BrN3O3/c1-21(16-8-4-5-9-17(16)22)19(27)25(20(28)23-21)13-18(26)24-11-10-14-6-2-3-7-15(14)12-24/h2-9H,10-13H2,1H3,(H,23,28)/t21-/m0/s1
InChIKeyRUCDLLPAFORGMI-NRFANRHFSA-N
XLogP2.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2581931
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4876009
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 2584097
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40974361
(5R)-5-(2-bromophenyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2711217
(5S)-5-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41253032
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 39968653
(5S)-5-(2-chlorophenyl)-5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4-dione
CID 2702291
(5S)-5-(2-fluorophenyl)-5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 94797964
N-(4-acetamidophenyl)-2-[(4R)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 92786642
(5R)-5-(2-chlorophenyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2083343
3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 4879273

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 2099390) is (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O.
What is the InChIKey of (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is RUCDLLPAFORGMI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-21(16-8-4-5-9-17(16)22)19(27)25(20(28)23-21)13-18(26)24-11-10-14-6-2-3-7-15(14)12-24/h2-9H,10-13H2,1H3,(H,23,28)/t21-/m0/s1.
What are the key properties of (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 442.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 2099390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).