(E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one

C22H22N4O3 — CID 18153290

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C)c3nc4ccccc4nc32)cc(OC)c1
InChIInChI=1S/C22H22N4O3/c1-25-10-11-26(22-21(25)23-18-6-4-5-7-19(18)24-22)20(27)9-8-15-12-16(28-2)14-17(13-15)29-3/h4-9,12-14H,10-11H2,1-3H3/b9-8+
InChIKeyZFCOJKVOOKNQDX-CMDGGOBGSA-N
MW390.44 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one (PubChem CID 18153290) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one
PubChem CID18153290
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C)c3nc4ccccc4nc32)cc(OC)c1
InChIInChI=1S/C22H22N4O3/c1-25-10-11-26(22-21(25)23-18-6-4-5-7-19(18)24-22)20(27)9-8-15-12-16(28-2)14-17(13-15)29-3/h4-9,12-14H,10-11H2,1-3H3/b9-8+
InChIKeyZFCOJKVOOKNQDX-CMDGGOBGSA-N
XLogP3.14
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one (CID 18153290) is (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(C)c3nc4ccccc4nc32)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one?
The InChIKey is ZFCOJKVOOKNQDX-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-25-10-11-26(22-21(25)23-18-6-4-5-7-19(18)24-22)20(27)9-8-15-12-16(28-2)14-17(13-15)29-3/h4-9,12-14H,10-11H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one has a molecular weight of 390.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 18153290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).