4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile

C21H18N4O3 — CID 7682555

IUPAC4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C21H18N4O3/c22-12-15-6-8-17(9-7-15)19(26)23-10-11-24-18(14-23)20(27)25(21(24)28)13-16-4-2-1-3-5-16/h1-9,18H,10-11,13-14H2/t18-/m1/s1
InChIKeyKPWFKOGEXWWCGH-GOSISDBHSA-N
MW374.40 g/mol
LogP1.85
Rot. Bonds3

About 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile

4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile (PubChem CID 7682555) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile
PubChem CID7682555
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C21H18N4O3/c22-12-15-6-8-17(9-7-15)19(26)23-10-11-24-18(14-23)20(27)25(21(24)28)13-16-4-2-1-3-5-16/h1-9,18H,10-11,13-14H2/t18-/m1/s1
InChIKeyKPWFKOGEXWWCGH-GOSISDBHSA-N
XLogP1.85
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-benzoyl-2-benzyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524207
(8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 162807272
4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile
CID 11887561
(7S,9aR)-7-benzyl-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852078
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
(8aR)-2-(4-acetylphenyl)-7-benzoyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163175009
2-benzyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 78524206
(8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 96530102
2-ethyl-7-(3-phenylthiophene-2-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 139010342
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135

Frequently Asked Questions

What is the IUPAC name of 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile?
The IUPAC name of 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile (CID 7682555) is 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile?
The canonical SMILES for 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1.
What is the InChIKey of 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile?
The InChIKey is KPWFKOGEXWWCGH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18N4O3/c22-12-15-6-8-17(9-7-15)19(26)23-10-11-24-18(14-23)20(27)25(21(24)28)13-16-4-2-1-3-5-16/h1-9,18H,10-11,13-14H2/t18-/m1/s1.
What are the key properties of 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile?
4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile is sourced from PubChem (CID 7682555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).