4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one

C23H16BrN4O2+ — CID 16756012

IUPAC4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1C1=Nc2ccccc2N2C1C2c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN4O2/c24-15-12-10-14(11-13-15)20-21-19(25-17-8-4-5-9-18(17)27(20)21)22-23(29)30-26-28(22)16-6-2-1-3-7-16/h1-13,20-21H/p+1
InChIKeyPJMGHQYGZMZTKC-UHFFFAOYSA-O
MW460.31 g/mol
LogP4.07
Rot. Bonds3

About 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one

4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 16756012) has the molecular formula C23H16BrN4O2+ and a molecular weight of 460.31 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID16756012
Molecular FormulaC23H16BrN4O2+
Molecular Weight460.31 g/mol
Exact Mass459.05
IUPAC Name4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1C1=Nc2ccccc2N2C1C2c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN4O2/c24-15-12-10-14(11-13-15)20-21-19(25-17-8-4-5-9-18(17)27(20)21)22-23(29)30-26-28(22)16-6-2-1-3-7-16/h1-13,20-21H/p+1
InChIKeyPJMGHQYGZMZTKC-UHFFFAOYSA-O
XLogP4.07
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 16756012) is 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one is O=c1o[nH][n+](-c2ccccc2)c1C1=Nc2ccccc2N2C1C2c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is PJMGHQYGZMZTKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15BrN4O2/c24-15-12-10-14(11-13-15)20-21-19(25-17-8-4-5-9-18(17)27(20)21)22-23(29)30-26-28(22)16-6-2-1-3-7-16/h1-13,20-21H/p+1.
What are the key properties of 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 460.31 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 16756012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).