(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C20H17N5O3 — CID 16962957

IUPAC(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3nc21
InChIInChI=1S/C20H17N5O3/c1-23-12-13-24(20-19(23)21-16-4-2-3-5-17(16)22-20)18(26)11-8-14-6-9-15(10-7-14)25(27)28/h2-11H,12-13H2,1H3/b11-8+
InChIKeyVCBAHYPPNRIKAO-DHZHZOJOSA-N
MW375.39 g/mol
LogP3.03
Rot. Bonds3

About (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 16962957) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID16962957
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3nc21
InChIInChI=1S/C20H17N5O3/c1-23-12-13-24(20-19(23)21-16-4-2-3-5-17(16)22-20)18(26)11-8-14-6-9-15(10-7-14)25(27)28/h2-11H,12-13H2,1H3/b11-8+
InChIKeyVCBAHYPPNRIKAO-DHZHZOJOSA-N
XLogP3.03
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 16962962
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-phenylpropan-1-one
CID 16623296
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
CID 42657430
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1027292
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-2-phenoxyethanone
CID 16623303
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 16609634
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1027514

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 16962957) is (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3nc21.
What is the InChIKey of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is VCBAHYPPNRIKAO-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-23-12-13-24(20-19(23)21-16-4-2-3-5-17(16)22-20)18(26)11-8-14-6-9-15(10-7-14)25(27)28/h2-11H,12-13H2,1H3/b11-8+.
What are the key properties of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 375.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 16962957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).