3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C14H18N2O — CID 76844693

IUPAC3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1NC2CCCCC2NC1c1ccccc1
InChIInChI=1S/C14H18N2O/c17-14-13(10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17)
InChIKeyGTSNDKDRWUZSAI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.76
Rot. Bonds1

About 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 76844693) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID76844693
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1NC2CCCCC2NC1c1ccccc1
InChIInChI=1S/C14H18N2O/c17-14-13(10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17)
InChIKeyGTSNDKDRWUZSAI-UHFFFAOYSA-N
XLogP1.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 76844693) is 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is O=C1NC2CCCCC2NC1c1ccccc1.
What is the InChIKey of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is GTSNDKDRWUZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-14-13(10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)16-14/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17).
What are the key properties of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 230.31 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 76844693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).