6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one

C18H18BrN3O3 — CID 86789113

IUPAC6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Br)cc2c1=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H18BrN3O3/c19-12-3-4-15-13(9-12)16(23)14(10-20-15)18(25)22-7-5-21(6-8-22)17(24)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,20,23)
InChIKeyJRJDHOKZBCHKPC-UHFFFAOYSA-N
MW404.26 g/mol
LogP1.99
Rot. Bonds2

About 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one

6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 86789113) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one
PubChem CID86789113
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Br)cc2c1=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H18BrN3O3/c19-12-3-4-15-13(9-12)16(23)14(10-20-15)18(25)22-7-5-21(6-8-22)17(24)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,20,23)
InChIKeyJRJDHOKZBCHKPC-UHFFFAOYSA-N
XLogP1.99
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one
CID 99783009
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
(5-bromo-1H-indol-3-yl)-cyclopentylmethanone
CID 43162090
6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;6-bromo-1H-quinolin-4-one
CID 159311769
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
(5-bromo-1H-indol-3-yl)-cycloheptylmethanone
CID 63491644
methyl 2-methyl-2-[4-(6-methyl-4-oxo-1H-quinoline-3-carbonyl)piperazin-1-yl]propanoate
CID 167782706
(5-bromo-1H-indol-3-yl)-(oxolan-3-yl)methanone
CID 61272790
(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone
CID 22967081
tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 172654534

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one (CID 86789113) is 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one is O=C(c1c[nH]c2ccc(Br)cc2c1=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one?
The InChIKey is JRJDHOKZBCHKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c19-12-3-4-15-13(9-12)16(23)14(10-20-15)18(25)22-7-5-21(6-8-22)17(24)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,20,23).
What are the key properties of 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one?
6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 404.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 86789113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).