3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride

C19H24ClFN4O3 — CID 119639308

IUPAC3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride
SMILESCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC3CCC(C2)N3)C1=O.Cl
InChIInChI=1S/C19H23FN4O3.ClH/c1-19(12-2-4-13(20)5-3-12)17(26)24(18(27)22-19)11-16(25)23-9-8-14-6-7-15(10-23)21-14;/h2-5,14-15,21H,6-11H2,1H3,(H,22,27);1H
InChIKeyOYOAUJRMWRRINA-UHFFFAOYSA-N
MW410.88 g/mol
LogP1.37
Rot. Bonds3

About 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride

3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride (PubChem CID 119639308) has the molecular formula C19H24ClFN4O3 and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride
PubChem CID119639308
Molecular FormulaC19H24ClFN4O3
Molecular Weight410.88 g/mol
Exact Mass410.15
IUPAC Name3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride
SMILESCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC3CCC(C2)N3)C1=O.Cl
InChIInChI=1S/C19H23FN4O3.ClH/c1-19(12-2-4-13(20)5-3-12)17(26)24(18(27)22-19)11-16(25)23-9-8-14-6-7-15(10-23)21-14;/h2-5,14-15,21H,6-11H2,1H3,(H,22,27);1H
InChIKeyOYOAUJRMWRRINA-UHFFFAOYSA-N
XLogP1.37
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 119376803
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride
CID 119381699
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 119381700
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 51334274
5-(4-fluorophenyl)-5-methyl-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;hydrochloride
CID 119398834
(5S)-5-methyl-5-(4-methylphenyl)-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 7178929
5-(4-fluorophenyl)-5-methyl-3-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 55510543
tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46419163
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 46523676
N-(cyclopropylmethyl)-2-[(4S)-4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 33458916
5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 17440464
N-cyclooctyl-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51250040

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride (CID 119639308) is 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride is CC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC3CCC(C2)N3)C1=O.Cl.
What is the InChIKey of 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride?
The InChIKey is OYOAUJRMWRRINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3.ClH/c1-19(12-2-4-13(20)5-3-12)17(26)24(18(27)22-19)11-16(25)23-9-8-14-6-7-15(10-23)21-14;/h2-5,14-15,21H,6-11H2,1H3,(H,22,27);1H.
What are the key properties of 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride?
3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride has a molecular weight of 410.88 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 119639308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).