6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride

C17H24Cl2N2O3 — CID 90284015

IUPAC6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
SMILESCC1Cc2cc([C@H]3CN4CCNC[C@@H]4CO3)ccc2C(=O)O1.Cl.Cl
InChIInChI=1S/C17H22N2O3.2ClH/c1-11-6-13-7-12(2-3-15(13)17(20)22-11)16-9-19-5-4-18-8-14(19)10-21-16;;/h2-3,7,11,14,16,18H,4-6,8-10H2,1H3;2*1H/t11?,14-,16-;;/m1../s1
InChIKeyYYFQALOGGCLXKQ-IMGGNYDCSA-N
MW375.30 g/mol
LogP1.98
Rot. Bonds1

About 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride

6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride (PubChem CID 90284015) has the molecular formula C17H24Cl2N2O3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride.

Molecular Properties

Compound Name6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
PubChem CID90284015
Molecular FormulaC17H24Cl2N2O3
Molecular Weight375.30 g/mol
Exact Mass374.12
IUPAC Name6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
SMILESCC1Cc2cc([C@H]3CN4CCNC[C@@H]4CO3)ccc2C(=O)O1.Cl.Cl
InChIInChI=1S/C17H22N2O3.2ClH/c1-11-6-13-7-12(2-3-15(13)17(20)22-11)16-9-19-5-4-18-8-14(19)10-21-16;;/h2-3,7,11,14,16,18H,4-6,8-10H2,1H3;2*1H/t11?,14-,16-;;/m1../s1
InChIKeyYYFQALOGGCLXKQ-IMGGNYDCSA-N
XLogP1.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride?
The IUPAC name of 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride (CID 90284015) is 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride.
What is the SMILES notation for 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride?
The canonical SMILES for 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride is CC1Cc2cc([C@H]3CN4CCNC[C@@H]4CO3)ccc2C(=O)O1.Cl.Cl.
What is the InChIKey of 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride?
The InChIKey is YYFQALOGGCLXKQ-IMGGNYDCSA-N. The full InChI is InChI=1S/C17H22N2O3.2ClH/c1-11-6-13-7-12(2-3-15(13)17(20)22-11)16-9-19-5-4-18-8-14(19)10-21-16;;/h2-3,7,11,14,16,18H,4-6,8-10H2,1H3;2*1H/t11?,14-,16-;;/m1../s1.
What are the key properties of 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride?
6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride has a molecular weight of 375.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride is sourced from PubChem (CID 90284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).