methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate

C17H16N2O3 — CID 102354495

IUPACmethyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1)N2
InChIInChI=1S/C17H16N2O3/c1-22-17(21)12-7-8-13-14(10-12)19-16(20)15(18-13)9-11-5-3-2-4-6-11/h2-8,10,15,18H,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyHPUVKZNIZAKXOX-HNNXBMFYSA-N
MW296.33 g/mol
LogP2.45
Rot. Bonds3

About methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate

methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate (PubChem CID 102354495) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
PubChem CID102354495
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1)N2
InChIInChI=1S/C17H16N2O3/c1-22-17(21)12-7-8-13-14(10-12)19-16(20)15(18-13)9-11-5-3-2-4-6-11/h2-8,10,15,18H,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyHPUVKZNIZAKXOX-HNNXBMFYSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 157433888
(3R)-3-benzyl-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 142671881
(2S)-N-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660855
methyl 3-[2-(naphthalene-2-carbonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylate
CID 142671841
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
2-benzyl-2,4-dihydro-1H-furo[3,4-b]pyrazin-3-one
CID 82376842
methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334
2-(2-methylpropyl)-3-oxo-N-(1-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 22427152
methyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
CID 2910994

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate?
The IUPAC name of methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate (CID 102354495) is methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate.
What is the SMILES notation for methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate?
The canonical SMILES for methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1)N2.
What is the InChIKey of methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate?
The InChIKey is HPUVKZNIZAKXOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-17(21)12-7-8-13-14(10-12)19-16(20)15(18-13)9-11-5-3-2-4-6-11/h2-8,10,15,18H,9H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate?
methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate is sourced from PubChem (CID 102354495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).