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

C22H24FN3O3 — CID 126461604

IUPAC(7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cccc(F)c3)C[C@H]12
InChIInChI=1S/C22H24FN3O3/c23-18-8-4-7-17(11-18)12-25-9-10-26-20(13-25)21(27)24-19(22(26)28)15-29-14-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2,(H,24,27)/t19-,20+/m0/s1
InChIKeyKEENIXLNEQDIEB-VQTJNVASSA-N
MW397.45 g/mol
LogP1.55
Rot. Bonds6

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

(7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461604) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461604
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cccc(F)c3)C[C@H]12
InChIInChI=1S/C22H24FN3O3/c23-18-8-4-7-17(11-18)12-25-9-10-26-20(13-25)21(27)24-19(22(26)28)15-29-14-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2,(H,24,27)/t19-,20+/m0/s1
InChIKeyKEENIXLNEQDIEB-VQTJNVASSA-N
XLogP1.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-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 (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461604) is (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cccc(F)c3)C[C@H]12.
What is the InChIKey of (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is KEENIXLNEQDIEB-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-18-8-4-7-17(11-18)12-25-9-10-26-20(13-25)21(27)24-19(22(26)28)15-29-14-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 397.45 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).