2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C21H18N3O+ — CID 174057534

IUPAC2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2cnc(/C=C/c3ccccc3)c[n+]21
InChIInChI=1S/C21H17N3O/c25-21-19(13-17-9-5-2-6-10-17)23-20-14-22-18(15-24(20)21)12-11-16-7-3-1-4-8-16/h1-12,14-15,19H,13H2/p+1/b12-11+
InChIKeyQRZQRFKZMNRYSU-VAWYXSNFSA-O
MW328.40 g/mol
LogP3.22
Rot. Bonds4

About 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174057534) has the molecular formula C21H18N3O+ and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID174057534
Molecular FormulaC21H18N3O+
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2cnc(/C=C/c3ccccc3)c[n+]21
InChIInChI=1S/C21H17N3O/c25-21-19(13-17-9-5-2-6-10-17)23-20-14-22-18(15-24(20)21)12-11-16-7-3-1-4-8-16/h1-12,14-15,19H,13H2/p+1/b12-11+
InChIKeyQRZQRFKZMNRYSU-VAWYXSNFSA-O
XLogP3.22
TPSA45.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175842216
6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173072707
2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174045059
2-benzyl-8-phenoxy-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173381414
8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 167599934
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981
2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175785582
2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173381262
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
6-benzylpiperazine-2,3,5-trione
CID 14446168
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174057534) is 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccccc2)Nc2cnc(/C=C/c3ccccc3)c[n+]21.
What is the InChIKey of 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is QRZQRFKZMNRYSU-VAWYXSNFSA-O. The full InChI is InChI=1S/C21H17N3O/c25-21-19(13-17-9-5-2-6-10-17)23-20-14-22-18(15-24(20)21)12-11-16-7-3-1-4-8-16/h1-12,14-15,19H,13H2/p+1/b12-11+.
What are the key properties of 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 328.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174057534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).