6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one

C21H20BrN3O2 — CID 53367318

IUPAC6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C21H20BrN3O2/c1-14-3-2-4-16(11-14)24-7-9-25(10-8-24)21(27)18-13-20(26)23-19-6-5-15(22)12-17(18)19/h2-6,11-13H,7-10H2,1H3,(H,23,26)
InChIKeyULVFZAZJEXGHEN-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.56
Rot. Bonds2

About 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one

6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 53367318) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
PubChem CID53367318
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C21H20BrN3O2/c1-14-3-2-4-16(11-14)24-7-9-25(10-8-24)21(27)18-13-20(26)23-19-6-5-15(22)12-17(18)19/h2-6,11-13H,7-10H2,1H3,(H,23,26)
InChIKeyULVFZAZJEXGHEN-UHFFFAOYSA-N
XLogP3.56
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27164936
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110766171
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
6-bromo-4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1H-quinolin-2-one;hydrochloride
CID 119544979
(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 31689017
4-[(3S)-3-aminopyrrolidine-1-carbonyl]-6-bromo-1H-quinolin-2-one
CID 119934390
(2-methyl-1H-benzimidazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110701045
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 2102546
3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71894379
[4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone
CID 25398074
(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
6-methyl-4-(3-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-quinolin-2-one
CID 121499593

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one (CID 53367318) is 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one is Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Br)cc34)CC2)c1.
What is the InChIKey of 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is ULVFZAZJEXGHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-14-3-2-4-16(11-14)24-7-9-25(10-8-24)21(27)18-13-20(26)23-19-6-5-15(22)12-17(18)19/h2-6,11-13H,7-10H2,1H3,(H,23,26).
What are the key properties of 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 426.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 53367318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).