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

C21H25F2N3O3 — CID 56855307

IUPAC(7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(C(=O)c3cc(F)ccc3F)C[C@H]12
InChIInChI=1S/C21H25F2N3O3/c22-14-6-7-16(23)15(11-14)20(28)25-8-9-26-18(12-25)19(27)24-17(21(26)29)10-13-4-2-1-3-5-13/h6-7,11,13,17-18H,1-5,8-10,12H2,(H,24,27)/t17-,18+/m0/s1
InChIKeyYJDBUINEDQLFSG-ZWKOTPCHSA-N
MW405.45 g/mol
LogP2.09
Rot. Bonds3

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

(7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56855307) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56855307
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(C(=O)c3cc(F)ccc3F)C[C@H]12
InChIInChI=1S/C21H25F2N3O3/c22-14-6-7-16(23)15(11-14)20(28)25-8-9-26-18(12-25)19(27)24-17(21(26)29)10-13-4-2-1-3-5-13/h6-7,11,13,17-18H,1-5,8-10,12H2,(H,24,27)/t17-,18+/m0/s1
InChIKeyYJDBUINEDQLFSG-ZWKOTPCHSA-N
XLogP2.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220
(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7161748
(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)-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)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461407
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
(7R,9aR)-2-(2-chlorobenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857666
3-(cyclohexylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 73134613
(7S,9aR)-N-cyclohexyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56859198
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 164631190

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56855307) is (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-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)c3cc(F)ccc3F)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is YJDBUINEDQLFSG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c22-14-6-7-16(23)15(11-14)20(28)25-8-9-26-18(12-25)19(27)24-17(21(26)29)10-13-4-2-1-3-5-13/h6-7,11,13,17-18H,1-5,8-10,12H2,(H,24,27)/t17-,18+/m0/s1.
What are the key properties of (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 405.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56855307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).