(4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C16H24N2 — CID 124857914

IUPAC(4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC[C@H](c1ccccc1)N1CCN[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H24N2/c1-13(14-7-3-2-4-8-14)18-12-11-17-15-9-5-6-10-16(15)18/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15+,16+/m1/s1
InChIKeyIGOISJROXVLNGR-KBMXLJTQSA-N
MW244.38 g/mol
LogP2.96
Rot. Bonds2

About (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

(4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 124857914) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name(4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID124857914
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC[C@H](c1ccccc1)N1CCN[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H24N2/c1-13(14-7-3-2-4-8-14)18-12-11-17-15-9-5-6-10-16(15)18/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15+,16+/m1/s1
InChIKeyIGOISJROXVLNGR-KBMXLJTQSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 124857914) is (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is C[C@H](c1ccccc1)N1CCN[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is IGOISJROXVLNGR-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H24N2/c1-13(14-7-3-2-4-8-14)18-12-11-17-15-9-5-6-10-16(15)18/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
(4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 244.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 124857914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).