(3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C18H26N2O2 — CID 71613876

IUPAC(3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESCC(C)(C)c1ccc(O)c([C@@H]2N[C@@H]3CCCC[C@H]3NC2=O)c1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)11-8-9-15(21)12(10-11)16-17(22)20-14-7-5-4-6-13(14)19-16/h8-10,13-14,16,19,21H,4-7H2,1-3H3,(H,20,22)/t13-,14-,16+/m1/s1
InChIKeyJTPMNRQWUVSDRS-FMKPAKJESA-N
MW302.42 g/mol
LogP2.76
Rot. Bonds1

About (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

(3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 71613876) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID71613876
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESCC(C)(C)c1ccc(O)c([C@@H]2N[C@@H]3CCCC[C@H]3NC2=O)c1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)11-8-9-15(21)12(10-11)16-17(22)20-14-7-5-4-6-13(14)19-16/h8-10,13-14,16,19,21H,4-7H2,1-3H3,(H,20,22)/t13-,14-,16+/m1/s1
InChIKeyJTPMNRQWUVSDRS-FMKPAKJESA-N
XLogP2.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 71613876) is (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is CC(C)(C)c1ccc(O)c([C@@H]2N[C@@H]3CCCC[C@H]3NC2=O)c1.
What is the InChIKey of (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is JTPMNRQWUVSDRS-FMKPAKJESA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)11-8-9-15(21)12(10-11)16-17(22)20-14-7-5-4-6-13(14)19-16/h8-10,13-14,16,19,21H,4-7H2,1-3H3,(H,20,22)/t13-,14-,16+/m1/s1.
What are the key properties of (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
(3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.76, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aR)-3-(5-tert-butyl-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 71613876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).