4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate

C24H18N4O3 — CID 16756113

IUPAC4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(C2C3C(c4c([O-])on[n+]4-c4ccccc4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C24H18N4O3/c1-30-17-13-11-15(12-14-17)21-22-20(25-18-9-5-6-10-19(18)27(21)22)23-24(29)31-26-28(23)16-7-3-2-4-8-16/h2-14,21-22H,1H3
InChIKeySRYMQGVQZBKSFF-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.10
Rot. Bonds4

About 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate

4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 16756113) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID16756113
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(C2C3C(c4c([O-])on[n+]4-c4ccccc4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C24H18N4O3/c1-30-17-13-11-15(12-14-17)21-22-20(25-18-9-5-6-10-19(18)27(21)22)23-24(29)31-26-28(23)16-7-3-2-4-8-16/h2-14,21-22H,1H3
InChIKeySRYMQGVQZBKSFF-UHFFFAOYSA-N
XLogP3.10
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate (CID 16756113) is 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate is COc1ccc(C2C3C(c4c([O-])on[n+]4-c4ccccc4)=Nc4ccccc4N32)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is SRYMQGVQZBKSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-30-17-13-11-15(12-14-17)21-22-20(25-18-9-5-6-10-19(18)27(21)22)23-24(29)31-26-28(23)16-7-3-2-4-8-16/h2-14,21-22H,1H3.
What are the key properties of 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate?
4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 410.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-1,1a-dihydroazirino[1,2-a]quinoxalin-2-yl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 16756113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).