[3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate

C18H17N3O4 — CID 692028

IUPAC[3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)c1
InChIInChI=1S/C18H17N3O4/c1-11(22)25-13-6-4-5-12(9-13)19-17(23)10-16-18(24)21-15-8-3-2-7-14(15)20-16/h2-9,16,20H,10H2,1H3,(H,19,23)(H,21,24)/t16-/m0/s1
InChIKeyQDUOHIGTMATUFM-INIZCTEOSA-N
MW339.35 g/mol
LogP2.37
Rot. Bonds4

About [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate

[3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate (PubChem CID 692028) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate
PubChem CID692028
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)c1
InChIInChI=1S/C18H17N3O4/c1-11(22)25-13-6-4-5-12(9-13)19-17(23)10-16-18(24)21-15-8-3-2-7-14(15)20-16/h2-9,16,20H,10H2,1H3,(H,19,23)(H,21,24)/t16-/m0/s1
InChIKeyQDUOHIGTMATUFM-INIZCTEOSA-N
XLogP2.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
2-(2,5-dioxoimidazolidin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 47150004
N-(3,4-difluorophenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 29101500
2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-[2-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl]acetamide
CID 1183778
N-(3-acetylphenyl)-2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetamide
CID 7457927
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(3-methylphenyl)acetamide
CID 3149572
N-(2,4-dimethylphenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 702403
3-(2-oxopropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 11171721
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229
N-(5-methyl-1,2-oxazol-3-yl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 15999852
N-(3-bromophenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51837600
[3-[(2-phenoxyacetyl)amino]phenyl] acetate
CID 6472442

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate?
The IUPAC name of [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate (CID 692028) is [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate?
The canonical SMILES for [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate is CC(=O)Oc1cccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)c1.
What is the InChIKey of [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate?
The InChIKey is QDUOHIGTMATUFM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11(22)25-13-6-4-5-12(9-13)19-17(23)10-16-18(24)21-15-8-3-2-7-14(15)20-16/h2-9,16,20H,10H2,1H3,(H,19,23)(H,21,24)/t16-/m0/s1.
What are the key properties of [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate?
[3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate has a molecular weight of 339.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate is sourced from PubChem (CID 692028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).