(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H17N3O4 — CID 95122453

IUPAC(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)c3cccc4c3OCC4)C[C@H]12
InChIInChI=1S/C16H17N3O4/c20-13-8-17-15(21)12-9-18(5-6-19(12)13)16(22)11-3-1-2-10-4-7-23-14(10)11/h1-3,12H,4-9H2,(H,17,21)/t12-/m1/s1
InChIKeyGNGQOXVDCYFBTN-GFCCVEGCSA-N
MW315.33 g/mol
LogP-0.60
Rot. Bonds1

About (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95122453) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95122453
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)c3cccc4c3OCC4)C[C@H]12
InChIInChI=1S/C16H17N3O4/c20-13-8-17-15(21)12-9-18(5-6-19(12)13)16(22)11-3-1-2-10-4-7-23-14(10)11/h1-3,12H,4-9H2,(H,17,21)/t12-/m1/s1
InChIKeyGNGQOXVDCYFBTN-GFCCVEGCSA-N
XLogP-0.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 95122453) is (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1NCC(=O)N2CCN(C(=O)c3cccc4c3OCC4)C[C@H]12.
What is the InChIKey of (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is GNGQOXVDCYFBTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-13-8-17-15(21)12-9-18(5-6-19(12)13)16(22)11-3-1-2-10-4-7-23-14(10)11/h1-3,12H,4-9H2,(H,17,21)/t12-/m1/s1.
What are the key properties of (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 315.33 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95122453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).