[(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

C20H23BrN3O2+ — CID 8643558

IUPAC[(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCC[C@H]([NH2+][C@H](C)C(=O)N1CC(=O)Nc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c1-3-16(14-8-10-15(21)11-9-14)22-13(2)20(26)24-12-19(25)23-17-6-4-5-7-18(17)24/h4-11,13,16,22H,3,12H2,1-2H3,(H,23,25)/p+1/t13-,16+/m1/s1
InChIKeyISXXDPJSWLSZSH-CJNGLKHVSA-O
MW417.33 g/mol
LogP2.84
Rot. Bonds5

About [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

[(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (PubChem CID 8643558) has the molecular formula C20H23BrN3O2+ and a molecular weight of 417.33 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
PubChem CID8643558
Molecular FormulaC20H23BrN3O2+
Molecular Weight417.33 g/mol
Exact Mass416.10
IUPAC Name[(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCC[C@H]([NH2+][C@H](C)C(=O)N1CC(=O)Nc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c1-3-16(14-8-10-15(21)11-9-14)22-13(2)20(26)24-12-19(25)23-17-6-4-5-7-18(17)24/h4-11,13,16,22H,3,12H2,1-2H3,(H,23,25)/p+1/t13-,16+/m1/s1
InChIKeyISXXDPJSWLSZSH-CJNGLKHVSA-O
XLogP2.84
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8769578
[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8769576
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-[(2R)-2-phenoxybutanoyl]-1,3-dihydroquinoxalin-2-one
CID 40747048
[(1S)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8688621
4-[(2S)-2-(benzhydrylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8596462
[(2R)-1-amino-1-oxopropan-2-yl]-[(1S)-1-(4-bromophenyl)propyl]azanium
CID 8643350
4-[(2R)-2-(azepan-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26613483
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]urea
CID 95040569
4-[(2R)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8641144

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (CID 8643558) is [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is CC[C@H]([NH2+][C@H](C)C(=O)N1CC(=O)Nc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The InChIKey is ISXXDPJSWLSZSH-CJNGLKHVSA-O. The full InChI is InChI=1S/C20H22BrN3O2/c1-3-16(14-8-10-15(21)11-9-14)22-13(2)20(26)24-12-19(25)23-17-6-4-5-7-18(17)24/h4-11,13,16,22H,3,12H2,1-2H3,(H,23,25)/p+1/t13-,16+/m1/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
[(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium has a molecular weight of 417.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is sourced from PubChem (CID 8643558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).