(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C16H18FN3O3 — CID 163147061

IUPAC(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(C)N1C(=O)[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O
InChIInChI=1S/C16H18FN3O3/c1-10(2)20-15(22)13-9-18(6-7-19(13)16(20)23)14(21)11-4-3-5-12(17)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3/t13-/m1/s1
InChIKeyLZFKESKDDMFPGR-CYBMUJFWSA-N
MW319.34 g/mol
LogP1.32
Rot. Bonds2

About (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 163147061) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID163147061
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(C)N1C(=O)[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O
InChIInChI=1S/C16H18FN3O3/c1-10(2)20-15(22)13-9-18(6-7-19(13)16(20)23)14(21)11-4-3-5-12(17)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3/t13-/m1/s1
InChIKeyLZFKESKDDMFPGR-CYBMUJFWSA-N
XLogP1.32
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163161577
(8aR)-1,3-dioxo-N,2-di(propan-2-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 7161700
(8aS)-7-[4-(dimethylamino)benzoyl]-2-[(1S)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7663055
4-(3-fluorobenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708971
4-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346182
1-[(2S)-4-(3-fluorobenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 124991694
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-fluorophenyl)methanone
CID 110290825
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
(7R,9aR)-2-(3-fluorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 163122096

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 163147061) is (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CC(C)N1C(=O)[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O.
What is the InChIKey of (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is LZFKESKDDMFPGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-10(2)20-15(22)13-9-18(6-7-19(13)16(20)23)14(21)11-4-3-5-12(17)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 319.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 163147061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).