(4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C12H22N2O — CID 66806579

IUPAC(4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCC1(CC)N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C12H22N2O/c1-3-12(4-2)11(15)13-9-7-5-6-8-10(9)14-12/h9-10,14H,3-8H2,1-2H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyNSKVSHCGWHHALN-UWVGGRQHSA-N
MW210.32 g/mol
LogP1.58
Rot. Bonds2

About (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 66806579) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID66806579
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCC1(CC)N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C12H22N2O/c1-3-12(4-2)11(15)13-9-7-5-6-8-10(9)14-12/h9-10,14H,3-8H2,1-2H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyNSKVSHCGWHHALN-UWVGGRQHSA-N
XLogP1.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 66806579) is (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CCC1(CC)N[C@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is NSKVSHCGWHHALN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-12(4-2)11(15)13-9-7-5-6-8-10(9)14-12/h9-10,14H,3-8H2,1-2H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 210.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3,3-diethyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 66806579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).