6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane

C23H40N2O3 — CID 144685358

IUPAC6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane
SMILESCC.CC.CCC.O=C1OCCc2cc([C@@H]3CN4CCNC[C@H]4CO3)ccc21
InChIInChI=1S/C16H20N2O3.C3H8.2C2H6/c19-16-14-2-1-12(7-11(14)3-6-20-16)15-9-18-5-4-17-8-13(18)10-21-15;1-3-2;2*1-2/h1-2,7,13,15,17H,3-6,8-10H2;3H2,1-2H3;2*1-2H3/t13-,15-;;;/m0.../s1
InChIKeyPVPROPFZFKPLJS-ARASBNDYSA-N
MW392.58 g/mol
LogP4.21
Rot. Bonds1

About 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane

6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane (PubChem CID 144685358) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane.

Molecular Properties

Compound Name6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane
PubChem CID144685358
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane
SMILESCC.CC.CCC.O=C1OCCc2cc([C@@H]3CN4CCNC[C@H]4CO3)ccc21
InChIInChI=1S/C16H20N2O3.C3H8.2C2H6/c19-16-14-2-1-12(7-11(14)3-6-20-16)15-9-18-5-4-17-8-13(18)10-21-15;1-3-2;2*1-2/h1-2,7,13,15,17H,3-6,8-10H2;3H2,1-2H3;2*1-2H3/t13-,15-;;;/m0.../s1
InChIKeyPVPROPFZFKPLJS-ARASBNDYSA-N
XLogP4.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane?
The IUPAC name of 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane (CID 144685358) is 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane.
What is the SMILES notation for 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane?
The canonical SMILES for 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane is CC.CC.CCC.O=C1OCCc2cc([C@@H]3CN4CCNC[C@H]4CO3)ccc21.
What is the InChIKey of 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane?
The InChIKey is PVPROPFZFKPLJS-ARASBNDYSA-N. The full InChI is InChI=1S/C16H20N2O3.C3H8.2C2H6/c19-16-14-2-1-12(7-11(14)3-6-20-16)15-9-18-5-4-17-8-13(18)10-21-15;1-3-2;2*1-2/h1-2,7,13,15,17H,3-6,8-10H2;3H2,1-2H3;2*1-2H3/t13-,15-;;;/m0.../s1.
What are the key properties of 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane?
6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane has a molecular weight of 392.58 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane is sourced from PubChem (CID 144685358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).