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

C20H17N5O3 — CID 16962962

IUPAC(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21
InChIInChI=1S/C20H17N5O3/c1-23-11-12-24(20-19(23)21-16-7-2-3-8-17(16)22-20)18(26)10-9-14-5-4-6-15(13-14)25(27)28/h2-10,13H,11-12H2,1H3/b10-9+
InChIKeyFSAFKDHKGHZPSU-MDZDMXLPSA-N
MW375.39 g/mol
LogP3.03
Rot. Bonds3

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

(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 16962962) 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-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID16962962
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-(3-nitrophenyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21
InChIInChI=1S/C20H17N5O3/c1-23-11-12-24(20-19(23)21-16-7-2-3-8-17(16)22-20)18(26)10-9-14-5-4-6-15(13-14)25(27)28/h2-10,13H,11-12H2,1H3/b10-9+
InChIKeyFSAFKDHKGHZPSU-MDZDMXLPSA-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-(4-nitrophenyl)prop-2-en-1-one
CID 16962957
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 16962962) is (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-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-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21.
What is the InChIKey of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is FSAFKDHKGHZPSU-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-23-11-12-24(20-19(23)21-16-7-2-3-8-17(16)22-20)18(26)10-9-14-5-4-6-15(13-14)25(27)28/h2-10,13H,11-12H2,1H3/b10-9+.
What are the key properties of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-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-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 16962962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).