(4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C14H17BrN2O2 — CID 25137235

IUPAC(4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1N[C@H]2CCCC[C@@H]2NC1c1cc(Br)ccc1O
InChIInChI=1S/C14H17BrN2O2/c15-8-5-6-12(18)9(7-8)13-14(19)17-11-4-2-1-3-10(11)16-13/h5-7,10-11,13,16,18H,1-4H2,(H,17,19)/t10-,11-,13?/m0/s1
InChIKeyDYHVENJTCORTCA-WAQLSPKVSA-N
MW325.21 g/mol
LogP2.23
Rot. Bonds1

About (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

(4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 25137235) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID25137235
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1N[C@H]2CCCC[C@@H]2NC1c1cc(Br)ccc1O
InChIInChI=1S/C14H17BrN2O2/c15-8-5-6-12(18)9(7-8)13-14(19)17-11-4-2-1-3-10(11)16-13/h5-7,10-11,13,16,18H,1-4H2,(H,17,19)/t10-,11-,13?/m0/s1
InChIKeyDYHVENJTCORTCA-WAQLSPKVSA-N
XLogP2.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.23
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 (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 25137235) is (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is O=C1N[C@H]2CCCC[C@@H]2NC1c1cc(Br)ccc1O.
What is the InChIKey of (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is DYHVENJTCORTCA-WAQLSPKVSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-8-5-6-12(18)9(7-8)13-14(19)17-11-4-2-1-3-10(11)16-13/h5-7,10-11,13,16,18H,1-4H2,(H,17,19)/t10-,11-,13?/m0/s1.
What are the key properties of (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
(4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 25137235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).