3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

C21H23BrFN3O — CID 24777446

IUPAC3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2cc(Br)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C21H23BrFN3O/c1-21(2)12-18-16(19(27)13-21)11-17(22)20(24-18)26-9-7-25(8-10-26)15-5-3-14(23)4-6-15/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyKGNBVYLHVFWKLO-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.46
Rot. Bonds2

About 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 24777446) has the molecular formula C21H23BrFN3O and a molecular weight of 432.34 g/mol. Its IUPAC name is 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID24777446
Molecular FormulaC21H23BrFN3O
Molecular Weight432.34 g/mol
Exact Mass431.10
IUPAC Name3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2cc(Br)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C21H23BrFN3O/c1-21(2)12-18-16(19(27)13-21)11-17(22)20(24-18)26-9-7-25(8-10-26)15-5-3-14(23)4-6-15/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyKGNBVYLHVFWKLO-UHFFFAOYSA-N
XLogP4.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 24777446) is 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2cc(Br)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1.
What is the InChIKey of 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is KGNBVYLHVFWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O/c1-21(2)12-18-16(19(27)13-21)11-17(22)20(24-18)26-9-7-25(8-10-26)15-5-3-14(23)4-6-15/h3-6,11H,7-10,12-13H2,1-2H3.
What are the key properties of 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 432.34 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 24777446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).