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

C21H22FN3O3 — CID 126460924

IUPAC(7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3ccccc3F)C[C@H]12
InChIInChI=1S/C21H22FN3O3/c22-17-4-2-1-3-15(17)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-14-5-7-16(26)8-6-14/h1-8,18-19,26H,9-13H2,(H,23,27)/t18-,19-/m1/s1
InChIKeyVJQQHXXPBJGRNT-RTBURBONSA-N
MW383.42 g/mol
LogP1.29
Rot. Bonds4

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

(7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126460924) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126460924
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3ccccc3F)C[C@H]12
InChIInChI=1S/C21H22FN3O3/c22-17-4-2-1-3-15(17)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-14-5-7-16(26)8-6-14/h1-8,18-19,26H,9-13H2,(H,23,27)/t18-,19-/m1/s1
InChIKeyVJQQHXXPBJGRNT-RTBURBONSA-N
XLogP1.29
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126460924) is (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3ccccc3F)C[C@H]12.
What is the InChIKey of (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is VJQQHXXPBJGRNT-RTBURBONSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-17-4-2-1-3-15(17)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-14-5-7-16(26)8-6-14/h1-8,18-19,26H,9-13H2,(H,23,27)/t18-,19-/m1/s1.
What are the key properties of (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 383.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-2-[(2-fluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126460924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).