(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C21H20FN3O3 — CID 11887341

IUPAC(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N2CCN(C(=O)c3cccc(F)c3)C[C@H]12
InChIInChI=1S/C21H20FN3O3/c22-16-8-4-7-15(12-16)20(27)24-9-10-25-18(13-24)19(26)23-17(21(25)28)11-14-5-2-1-3-6-14/h1-8,12,17-18H,9-11,13H2,(H,23,26)/t17-,18-/m1/s1
InChIKeyUKVLMLJAQLEXIE-QZTJIDSGSA-N
MW381.41 g/mol
LogP1.22
Rot. Bonds3

About (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 11887341) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID11887341
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N2CCN(C(=O)c3cccc(F)c3)C[C@H]12
InChIInChI=1S/C21H20FN3O3/c22-16-8-4-7-15(12-16)20(27)24-9-10-25-18(13-24)19(26)23-17(21(25)28)11-14-5-2-1-3-6-14/h1-8,12,17-18H,9-11,13H2,(H,23,26)/t17-,18-/m1/s1
InChIKeyUKVLMLJAQLEXIE-QZTJIDSGSA-N
XLogP1.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(7R,9aR)-7-benzyl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859753
(7R,9aR)-7-benzyl-2-[(3-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56851976
(7R,9aR)-2-(3-fluoro-4-methylbenzoyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461902
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
7-benzyl-2-(cyclohexanecarbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73135129
(7R,9aS)-7-benzyl-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156119
2-(2-aminopropanoyl)-7-benzyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 78455039
(7R,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461917
(7S,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(naphthalene-1-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859403
(7R,9aR)-2-(3,5-difluorobenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852321

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 11887341) is (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@H](Cc2ccccc2)C(=O)N2CCN(C(=O)c3cccc(F)c3)C[C@H]12.
What is the InChIKey of (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is UKVLMLJAQLEXIE-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-16-8-4-7-15(12-16)20(27)24-9-10-25-18(13-24)19(26)23-17(21(25)28)11-14-5-2-1-3-6-14/h1-8,12,17-18H,9-11,13H2,(H,23,26)/t17-,18-/m1/s1.
What are the key properties of (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 381.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 11887341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).