2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

C17H16ClN5O3 — CID 176672540

IUPAC2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1C2CNCCN2C(=O)N1Cc1nc(/C=C/c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H16ClN5O3/c18-12-4-1-11(2-5-12)3-6-14-20-15(26-21-14)10-23-16(24)13-9-19-7-8-22(13)17(23)25/h1-6,13,19H,7-10H2/b6-3+
InChIKeyQGXRFHPZLWKQOV-ZZXKWVIFSA-N
MW373.80 g/mol
LogP1.63
Rot. Bonds4

About 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 176672540) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
PubChem CID176672540
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1C2CNCCN2C(=O)N1Cc1nc(/C=C/c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H16ClN5O3/c18-12-4-1-11(2-5-12)3-6-14-20-15(26-21-14)10-23-16(24)13-9-19-7-8-22(13)17(23)25/h1-6,13,19H,7-10H2/b6-3+
InChIKeyQGXRFHPZLWKQOV-ZZXKWVIFSA-N
XLogP1.63
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione with MolForge

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Related Compounds

3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrimidine-2,4-dione
CID 169129201
2-benzyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 78524206
methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate
CID 170571454
2-(2-chlorophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 79965715
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 120956806
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-2-ylmethanone
CID 119839942
2,4,6-tris[(E)-2-(4-chlorophenyl)ethenyl]-1,3,5-triazine
CID 6434075
10-chloro-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one
CID 84640093
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
(Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide
CID 169129246
(4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 176672462

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (CID 176672540) is 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is O=C1C2CNCCN2C(=O)N1Cc1nc(/C=C/c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is QGXRFHPZLWKQOV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-12-4-1-11(2-5-12)3-6-14-20-15(26-21-14)10-23-16(24)13-9-19-7-8-22(13)17(23)25/h1-6,13,19H,7-10H2/b6-3+.
What are the key properties of 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 373.80 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 176672540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).