N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide

C25H20FN3O3 — CID 44615368

IUPACN-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
SMILESO=C(CC1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H20FN3O3/c26-18-11-13-19(14-12-18)27-23(30)16-22-25(32)28-20-8-4-5-9-21(20)29(22)24(31)15-10-17-6-2-1-3-7-17/h1-15,22H,16H2,(H,27,30)(H,28,32)/b15-10+
InChIKeyCBRTXXLOLZLZIG-XNTDXEJSSA-N
MW429.45 g/mol
LogP4.22
Rot. Bonds5

About N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide

N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 44615368) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
PubChem CID44615368
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC NameN-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
SMILESO=C(CC1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H20FN3O3/c26-18-11-13-19(14-12-18)27-23(30)16-22-25(32)28-20-8-4-5-9-21(20)29(22)24(31)15-10-17-6-2-1-3-7-17/h1-15,22H,16H2,(H,27,30)(H,28,32)/b15-10+
InChIKeyCBRTXXLOLZLZIG-XNTDXEJSSA-N
XLogP4.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
CID 34310538
N-(3,4-dimethylphenyl)-2-[(2R)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
CID 34310544
2-[(2S)-1-(4-fluorobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-phenylacetamide
CID 35043810
N-(4-fluorophenyl)-2-[(2S)-1-(4-methylbenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 1285370
N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 1281588
N-(4-acetamidophenyl)-2-[(2R)-1-acetyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 1095970
N-(4-ethoxyphenyl)-2-[1-[2-(4-fluorophenoxy)acetyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 23797425
2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 34308248
2-[(2R)-1-benzoyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 34316362
2-[(2S)-1-benzoyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 51551628
2-[(2R)-1-benzoyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 51551629
2-[(2S)-1-[2-(2,4-dichlorophenoxy)acetyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 34310081

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide (CID 44615368) is N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide is O=C(CC1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
The InChIKey is CBRTXXLOLZLZIG-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H20FN3O3/c26-18-11-13-19(14-12-18)27-23(30)16-22-25(32)28-20-8-4-5-9-21(20)29(22)24(31)15-10-17-6-2-1-3-7-17/h1-15,22H,16H2,(H,27,30)(H,28,32)/b15-10+.
What are the key properties of N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 429.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 44615368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).