3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione

C20H20BrFN4O2 — CID 73222047

IUPAC3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(N2CCN(c3ccc(F)cc3)CC2)NC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN4O2/c21-14-1-5-17(6-2-14)26-19(27)13-18(23-20(26)28)25-11-9-24(10-12-25)16-7-3-15(22)4-8-16/h1-8,18H,9-13H2,(H,23,28)
InChIKeyGORQDQICIMMBRG-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.18
Rot. Bonds3

About 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione

3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione (PubChem CID 73222047) has the molecular formula C20H20BrFN4O2 and a molecular weight of 447.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione
PubChem CID73222047
Molecular FormulaC20H20BrFN4O2
Molecular Weight447.31 g/mol
Exact Mass446.08
IUPAC Name3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(N2CCN(c3ccc(F)cc3)CC2)NC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN4O2/c21-14-1-5-17(6-2-14)26-19(27)13-18(23-20(26)28)25-11-9-24(10-12-25)16-7-3-15(22)4-8-16/h1-8,18H,9-13H2,(H,23,28)
InChIKeyGORQDQICIMMBRG-UHFFFAOYSA-N
XLogP3.18
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
3-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2910200
(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1041111
1-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2832607
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-3-yl)piperazine
CID 117017904
1-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,3-dione
CID 171978040
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 7195453
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 2991993
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 167795857

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione (CID 73222047) is 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione is O=C1CC(N2CCN(c3ccc(F)cc3)CC2)NC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione?
The InChIKey is GORQDQICIMMBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2/c21-14-1-5-17(6-2-14)26-19(27)13-18(23-20(26)28)25-11-9-24(10-12-25)16-7-3-15(22)4-8-16/h1-8,18H,9-13H2,(H,23,28).
What are the key properties of 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione?
3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione has a molecular weight of 447.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 73222047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).