(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C22H20F3N3O3 — CID 126462033

IUPAC(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1C(=O)[C@H]2CN(C(=O)c3cc(F)c(F)cc3F)CCN2C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H20F3N3O3/c1-26-18(9-13-5-3-2-4-6-13)22(31)28-8-7-27(12-19(28)21(26)30)20(29)14-10-16(24)17(25)11-15(14)23/h2-6,10-11,18-19H,7-9,12H2,1H3/t18-,19+/m0/s1
InChIKeyNKUOMHSPFSSZTG-RBUKOAKNSA-N
MW431.41 g/mol
LogP1.84
Rot. Bonds3

About (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126462033) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126462033
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1C(=O)[C@H]2CN(C(=O)c3cc(F)c(F)cc3F)CCN2C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H20F3N3O3/c1-26-18(9-13-5-3-2-4-6-13)22(31)28-8-7-27(12-19(28)21(26)30)20(29)14-10-16(24)17(25)11-15(14)23/h2-6,10-11,18-19H,7-9,12H2,1H3/t18-,19+/m0/s1
InChIKeyNKUOMHSPFSSZTG-RBUKOAKNSA-N
XLogP1.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(7S,9aR)-7-benzyl-2-(3,5-dichlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858597
(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
(7S,9aR)-7-benzyl-2-[(3,4-dimethylphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857340
(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
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341
(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860681
(7R,9aR)-7-benzyl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859753
(7S,9aR)-7,8-dimethyl-6,9-dioxo-N-phenyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56856309
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
(2-fluorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418472
7-benzoyl-2-benzyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524207
(3R)-3-benzyl-4-(2-fluoro-4-methylbenzoyl)piperazin-2-one
CID 29182015

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 126462033) is (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CN1C(=O)[C@H]2CN(C(=O)c3cc(F)c(F)cc3F)CCN2C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is NKUOMHSPFSSZTG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-26-18(9-13-5-3-2-4-6-13)22(31)28-8-7-27(12-19(28)21(26)30)20(29)14-10-16(24)17(25)11-15(14)23/h2-6,10-11,18-19H,7-9,12H2,1H3/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 431.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126462033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).