(8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C21H19F2N3O4 — CID 96530102

IUPAC(8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCCN1C(=O)[C@H]2CN(C(=O)c3ccc(Oc4ccc(F)c(F)c4)cc3)CCN2C1=O
InChIInChI=1S/C21H19F2N3O4/c1-2-25-20(28)18-12-24(9-10-26(18)21(25)29)19(27)13-3-5-14(6-4-13)30-15-7-8-16(22)17(23)11-15/h3-8,11,18H,2,9-10,12H2,1H3/t18-/m1/s1
InChIKeyYPTCFLZWAPTYOH-GOSISDBHSA-N
MW415.40 g/mol
LogP2.87
Rot. Bonds4

About (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 96530102) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID96530102
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name(8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCCN1C(=O)[C@H]2CN(C(=O)c3ccc(Oc4ccc(F)c(F)c4)cc3)CCN2C1=O
InChIInChI=1S/C21H19F2N3O4/c1-2-25-20(28)18-12-24(9-10-26(18)21(25)29)19(27)13-3-5-14(6-4-13)30-15-7-8-16(22)17(23)11-15/h3-8,11,18H,2,9-10,12H2,1H3/t18-/m1/s1
InChIKeyYPTCFLZWAPTYOH-GOSISDBHSA-N
XLogP2.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.87
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

(4-aminopiperidin-1-yl)-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119374818
(8aR)-7-(4-methoxybenzoyl)-2-(2-thiophen-2-ylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7682094
1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895
7-benzoyl-2-benzyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524207
2-ethyl-7-(3-phenylthiophene-2-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 139010342
4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile
CID 7682555
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119416353
(7S,9aR)-2-(4-chlorobenzoyl)-7-(hydroxymethyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126461826
(8aS)-7-(1,3-benzodioxole-5-carbonyl)-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7682566
(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163161577
(9aR)-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854909
(8aR)-7-(3-fluorobenzoyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163147061

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 96530102) is (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CCN1C(=O)[C@H]2CN(C(=O)c3ccc(Oc4ccc(F)c(F)c4)cc3)CCN2C1=O.
What is the InChIKey of (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is YPTCFLZWAPTYOH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-2-25-20(28)18-12-24(9-10-26(18)21(25)29)19(27)13-3-5-14(6-4-13)30-15-7-8-16(22)17(23)11-15/h3-8,11,18H,2,9-10,12H2,1H3/t18-/m1/s1.
What are the key properties of (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 415.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[4-(3,4-difluorophenoxy)benzoyl]-2-ethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 96530102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).