5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione

C20H17BrFN3O3 — CID 154850198

IUPAC5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2cccc(C(=O)N3CCc4cc(F)cc(Br)c4C3)c2)NC(=O)NC1=O
InChIInChI=1S/C20H17BrFN3O3/c1-20(18(27)23-19(28)24-20)13-4-2-3-12(7-13)17(26)25-6-5-11-8-14(22)9-16(21)15(11)10-25/h2-4,7-9H,5-6,10H2,1H3,(H2,23,24,27,28)
InChIKeyXPNGTYFLUYKLOR-UHFFFAOYSA-N
MW446.28 g/mol
LogP2.84
Rot. Bonds2

About 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione

5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 154850198) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID154850198
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC Name5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2cccc(C(=O)N3CCc4cc(F)cc(Br)c4C3)c2)NC(=O)NC1=O
InChIInChI=1S/C20H17BrFN3O3/c1-20(18(27)23-19(28)24-20)13-4-2-3-12(7-13)17(26)25-6-5-11-8-14(22)9-16(21)15(11)10-25/h2-4,7-9H,5-6,10H2,1H3,(H2,23,24,27,28)
InChIKeyXPNGTYFLUYKLOR-UHFFFAOYSA-N
XLogP2.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-4-carboxylic acid
CID 120512322
6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514764
5-[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione
CID 154863979
5-methyl-5-[3-[4-(7-methyl-1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 146129813
2-[methyl-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]acetic acid
CID 120513707
5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
CID 154872827
4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid
CID 120513436
7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid
CID 120524062
N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide
CID 166231958
N-(1-methylcyclohex-3-en-1-yl)-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide
CID 128670770
2-[1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]cyclobutyl]acetic acid
CID 120522038
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295

Frequently Asked Questions

What is the IUPAC name of 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione (CID 154850198) is 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione is CC1(c2cccc(C(=O)N3CCc4cc(F)cc(Br)c4C3)c2)NC(=O)NC1=O.
What is the InChIKey of 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is XPNGTYFLUYKLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c1-20(18(27)23-19(28)24-20)13-4-2-3-12(7-13)17(26)25-6-5-11-8-14(22)9-16(21)15(11)10-25/h2-4,7-9H,5-6,10H2,1H3,(H2,23,24,27,28).
What are the key properties of 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione?
5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 446.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 154850198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).