(3S)-6-[(3R,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;methane

C18H26N2O3 — CID 159598822

IUPAC(3S)-6-[(3R,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;methane
SMILESC.C[C@H]1Cc2cc([C@@H]3CN4CCNC[C@@H]4CO3)ccc2C(=O)O1
InChIInChI=1S/C17H22N2O3.CH4/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;1H4/t11-,14+,16-;/m0./s1
InChIKeyMLESPXRNCRGKAG-OBMSPZSFSA-N
MW318.42 g/mol
LogP1.77
Rot. Bonds1

About (3S)-6-[(3R,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;methane

(3S)-6-[(3R,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;methane (PubChem CID 159598822) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S)-6-[(3R,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;methane.

Molecular Properties

Compound Name(3S)-6-[(3R,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;methane
PubChem CID159598822
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3S)-6-[(3R,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;methane
SMILESC.C[C@H]1Cc2cc([C@@H]3CN4CCNC[C@@H]4CO3)ccc2C(=O)O1
InChIInChI=1S/C17H22N2O3.CH4/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;1H4/t11-,14+,16-;/m0./s1
InChIKeyMLESPXRNCRGKAG-OBMSPZSFSA-N
XLogP1.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-6-[(3R,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;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(3R,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;methane?
The IUPAC name of (3S)-6-[(3R,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;methane (CID 159598822) is (3S)-6-[(3R,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;methane.
What is the SMILES notation for (3S)-6-[(3R,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;methane?
The canonical SMILES for (3S)-6-[(3R,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;methane is C.C[C@H]1Cc2cc([C@@H]3CN4CCNC[C@@H]4CO3)ccc2C(=O)O1.
What is the InChIKey of (3S)-6-[(3R,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;methane?
The InChIKey is MLESPXRNCRGKAG-OBMSPZSFSA-N. The full InChI is InChI=1S/C17H22N2O3.CH4/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;1H4/t11-,14+,16-;/m0./s1.
What are the key properties of (3S)-6-[(3R,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;methane?
(3S)-6-[(3R,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;methane has a molecular weight of 318.42 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(3R,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;methane is sourced from PubChem (CID 159598822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).