[(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium

C19H21BrClN2O+ — CID 6981029

IUPAC[(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium
SMILESCC[NH+](CC)[C@@H]1C(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H20BrClN2O/c1-3-23(4-2)18-17(13-7-5-6-8-15(13)21)14-11-12(20)9-10-16(14)22-19(18)24/h5-11,17-18H,3-4H2,1-2H3,(H,22,24)/p+1/t17-,18-/m0/s1
InChIKeyKUMGQXUTBQSYMW-ROUUACIJSA-O
MW408.75 g/mol
LogP3.48
Rot. Bonds4

About [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium

[(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium (PubChem CID 6981029) has the molecular formula C19H21BrClN2O+ and a molecular weight of 408.75 g/mol. Its IUPAC name is [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium.

Molecular Properties

Compound Name[(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium
PubChem CID6981029
Molecular FormulaC19H21BrClN2O+
Molecular Weight408.75 g/mol
Exact Mass407.05
IUPAC Name[(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium
SMILESCC[NH+](CC)[C@@H]1C(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H20BrClN2O/c1-3-23(4-2)18-17(13-7-5-6-8-15(13)21)14-11-12(20)9-10-16(14)22-19(18)24/h5-11,17-18H,3-4H2,1-2H3,(H,22,24)/p+1/t17-,18-/m0/s1
InChIKeyKUMGQXUTBQSYMW-ROUUACIJSA-O
XLogP3.48
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium?
The IUPAC name of [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium (CID 6981029) is [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium.
What is the SMILES notation for [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium?
The canonical SMILES for [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium is CC[NH+](CC)[C@@H]1C(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl.
What is the InChIKey of [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium?
The InChIKey is KUMGQXUTBQSYMW-ROUUACIJSA-O. The full InChI is InChI=1S/C19H20BrClN2O/c1-3-23(4-2)18-17(13-7-5-6-8-15(13)21)14-11-12(20)9-10-16(14)22-19(18)24/h5-11,17-18H,3-4H2,1-2H3,(H,22,24)/p+1/t17-,18-/m0/s1.
What are the key properties of [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium?
[(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium has a molecular weight of 408.75 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-bromo-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium is sourced from PubChem (CID 6981029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).