1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one

C34H28N4O4 — CID 139052098

IUPAC1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one
SMILESO=c1c(-c2ccccc2)nc2ccccc2n1C[C@@H]1CO1.O=c1c(-c2ccccc2)nc2ccccc2n1C[C@H]1CO1
InChIInChI=1S/2C17H14N2O2/c2*20-17-16(12-6-2-1-3-7-12)18-14-8-4-5-9-15(14)19(17)10-13-11-21-13/h2*1-9,13H,10-11H2/t2*13-/m10/s1
InChIKeyJJXBZYJKPDHJAL-JACLSRQLSA-N
MW556.62 g/mol
LogP4.92
Rot. Bonds6

About 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one

1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one (PubChem CID 139052098) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one.

Molecular Properties

Compound Name1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one
PubChem CID139052098
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Name1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one
SMILESO=c1c(-c2ccccc2)nc2ccccc2n1C[C@@H]1CO1.O=c1c(-c2ccccc2)nc2ccccc2n1C[C@H]1CO1
InChIInChI=1S/2C17H14N2O2/c2*20-17-16(12-6-2-1-3-7-12)18-14-8-4-5-9-15(14)19(17)10-13-11-21-13/h2*1-9,13H,10-11H2/t2*13-/m10/s1
InChIKeyJJXBZYJKPDHJAL-JACLSRQLSA-N
XLogP4.92
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one?
The IUPAC name of 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one (CID 139052098) is 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one.
What is the SMILES notation for 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one?
The canonical SMILES for 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one is O=c1c(-c2ccccc2)nc2ccccc2n1C[C@@H]1CO1.O=c1c(-c2ccccc2)nc2ccccc2n1C[C@H]1CO1.
What is the InChIKey of 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one?
The InChIKey is JJXBZYJKPDHJAL-JACLSRQLSA-N. The full InChI is InChI=1S/2C17H14N2O2/c2*20-17-16(12-6-2-1-3-7-12)18-14-8-4-5-9-15(14)19(17)10-13-11-21-13/h2*1-9,13H,10-11H2/t2*13-/m10/s1.
What are the key properties of 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one?
1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one has a molecular weight of 556.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one;1-[[(2S)-oxiran-2-yl]methyl]-3-phenylquinoxalin-2-one is sourced from PubChem (CID 139052098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).