(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C20H18FN3O4 — CID 163161577

IUPAC(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCOc1cccc(N2C(=O)[C@@H]3CN(C(=O)c4cccc(F)c4)CCN3C2=O)c1
InChIInChI=1S/C20H18FN3O4/c1-28-16-7-3-6-15(11-16)24-19(26)17-12-22(8-9-23(17)20(24)27)18(25)13-4-2-5-14(21)10-13/h2-7,10-11,17H,8-9,12H2,1H3/t17-/m0/s1
InChIKeyREZLUVTUNXWVFX-KRWDZBQOSA-N
MW383.38 g/mol
LogP2.13
Rot. Bonds3

About (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 163161577) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID163161577
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCOc1cccc(N2C(=O)[C@@H]3CN(C(=O)c4cccc(F)c4)CCN3C2=O)c1
InChIInChI=1S/C20H18FN3O4/c1-28-16-7-3-6-15(11-16)24-19(26)17-12-22(8-9-23(17)20(24)27)18(25)13-4-2-5-14(21)10-13/h2-7,10-11,17H,8-9,12H2,1H3/t17-/m0/s1
InChIKeyREZLUVTUNXWVFX-KRWDZBQOSA-N
XLogP2.13
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.13
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

(8aS)-2-(3-methoxyphenyl)-1,3-dioxo-N-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 163121674
(8aR)-2-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 9419674
(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163147061
2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
CID 9419788
(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
(8aS)-2-phenyl-7-(pyridine-3-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7673948
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
(8aR)-2-(4-acetylphenyl)-7-benzoyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163175009
8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146074014
(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110412308
3-[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 5300778
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 163161577) is (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is COc1cccc(N2C(=O)[C@@H]3CN(C(=O)c4cccc(F)c4)CCN3C2=O)c1.
What is the InChIKey of (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is REZLUVTUNXWVFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-28-16-7-3-6-15(11-16)24-19(26)17-12-22(8-9-23(17)20(24)27)18(25)13-4-2-5-14(21)10-13/h2-7,10-11,17H,8-9,12H2,1H3/t17-/m0/s1.
What are the key properties of (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 383.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 163161577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).