(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C23H23F2N3O4 — CID 56860681

IUPAC(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3cc(F)ccc3F)CCN2C1=O
InChIInChI=1S/C23H23F2N3O4/c1-14(32-13-15-5-3-2-4-6-15)20-23(31)28-10-9-27(12-19(28)21(29)26-20)22(30)17-11-16(24)7-8-18(17)25/h2-8,11,14,19-20H,9-10,12-13H2,1H3,(H,26,29)/t14-,19-,20+/m1/s1
InChIKeyZIQXEEBWPDLICC-XMCHAPAWSA-N
MW443.45 g/mol
LogP1.72
Rot. Bonds5

About (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56860681) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56860681
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3cc(F)ccc3F)CCN2C1=O
InChIInChI=1S/C23H23F2N3O4/c1-14(32-13-15-5-3-2-4-6-15)20-23(31)28-10-9-27(12-19(28)21(29)26-20)22(30)17-11-16(24)7-8-18(17)25/h2-8,11,14,19-20H,9-10,12-13H2,1H3,(H,26,29)/t14-,19-,20+/m1/s1
InChIKeyZIQXEEBWPDLICC-XMCHAPAWSA-N
XLogP1.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

2-(cyclohexanecarbonyl)-7-(1-phenylmethoxyethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73134623
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691
(7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855307
(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)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56852916
(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858518
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036
(7R,9aR)-2-(3,5-dichlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461096
(7R,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899
(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
(7S,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854468
(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

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (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) is (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3cc(F)ccc3F)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is ZIQXEEBWPDLICC-XMCHAPAWSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-14(32-13-15-5-3-2-4-6-15)20-23(31)28-10-9-27(12-19(28)21(29)26-20)22(30)17-11-16(24)7-8-18(17)25/h2-8,11,14,19-20H,9-10,12-13H2,1H3,(H,26,29)/t14-,19-,20+/m1/s1.
What are the key properties of (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 443.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56860681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).