3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione

C20H27FN4O3 — CID 78898171

IUPAC3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCN2CCCN(C(=O)c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C20H27FN4O3/c1-20(2)18(27)25(19(28)22-20)11-5-9-23-8-4-10-24(13-12-23)17(26)15-6-3-7-16(21)14-15/h3,6-7,14H,4-5,8-13H2,1-2H3,(H,22,28)
InChIKeyCOORKNUWDCHNNO-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.69
Rot. Bonds5

About 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione

3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 78898171) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID78898171
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCN2CCCN(C(=O)c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C20H27FN4O3/c1-20(2)18(27)25(19(28)22-20)11-5-9-23-8-4-10-24(13-12-23)17(26)15-6-3-7-16(21)14-15/h3,6-7,14H,4-5,8-13H2,1-2H3,(H,22,28)
InChIKeyCOORKNUWDCHNNO-UHFFFAOYSA-N
XLogP1.69
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 111439517
3-[2-[4-(furan-3-carbonyl)piperazin-1-yl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 34955514
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
[2-(3-fluorophenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8677358
3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78896045
3-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47058227
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
ethyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]piperazine-1-carboxylate
CID 47029520
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 78898171) is 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCCN2CCCN(C(=O)c3cccc(F)c3)CC2)C1=O.
What is the InChIKey of 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is COORKNUWDCHNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-20(2)18(27)25(19(28)22-20)11-5-9-23-8-4-10-24(13-12-23)17(26)15-6-3-7-16(21)14-15/h3,6-7,14H,4-5,8-13H2,1-2H3,(H,22,28).
What are the key properties of 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 390.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 78898171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).