5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide

C20H17BrN2O2 — CID 135057561

IUPAC5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide
SMILESCC(=O)CCc1ccc(Br)cc1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C20H17BrN2O2/c1-13(24)7-8-14-9-10-16(21)12-17(14)20(25)23-18-6-2-4-15-5-3-11-22-19(15)18/h2-6,9-12H,7-8H2,1H3,(H,23,25)
InChIKeyLCIQCJLXLDCVKD-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.77
Rot. Bonds5

About 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide

5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide (PubChem CID 135057561) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide
PubChem CID135057561
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide
SMILESCC(=O)CCc1ccc(Br)cc1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C20H17BrN2O2/c1-13(24)7-8-14-9-10-16(21)12-17(14)20(25)23-18-6-2-4-15-5-3-11-22-19(15)18/h2-6,9-12H,7-8H2,1H3,(H,23,25)
InChIKeyLCIQCJLXLDCVKD-UHFFFAOYSA-N
XLogP4.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide?
The IUPAC name of 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide (CID 135057561) is 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide?
The canonical SMILES for 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide is CC(=O)CCc1ccc(Br)cc1C(=O)Nc1cccc2cccnc12.
What is the InChIKey of 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide?
The InChIKey is LCIQCJLXLDCVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-13(24)7-8-14-9-10-16(21)12-17(14)20(25)23-18-6-2-4-15-5-3-11-22-19(15)18/h2-6,9-12H,7-8H2,1H3,(H,23,25).
What are the key properties of 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide?
5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide has a molecular weight of 397.27 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide is sourced from PubChem (CID 135057561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).