6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium

C21H18NO+ — CID 20698277

IUPAC6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc2c(c(-c3ccccc3)c1)OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO/c1-16-12-18-14-22(19-10-6-3-7-11-19)15-23-21(18)20(13-16)17-8-4-2-5-9-17/h2-14H,15H2,1H3/q+1
InChIKeyBXTDZYDLTFMCAE-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.78
Rot. Bonds2

About 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium

6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20698277) has the molecular formula C21H18NO+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium
PubChem CID20698277
Molecular FormulaC21H18NO+
Molecular Weight300.38 g/mol
Exact Mass300.14
IUPAC Name6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc2c(c(-c3ccccc3)c1)OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO/c1-16-12-18-14-22(19-10-6-3-7-11-19)15-23-21(18)20(13-16)17-8-4-2-5-9-17/h2-14H,15H2,1H3/q+1
InChIKeyBXTDZYDLTFMCAE-UHFFFAOYSA-N
XLogP4.78
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium 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 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium (CID 20698277) is 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium is Cc1cc2c(c(-c3ccccc3)c1)OC[N+](c1ccccc1)=C2.
What is the InChIKey of 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is BXTDZYDLTFMCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO/c1-16-12-18-14-22(19-10-6-3-7-11-19)15-23-21(18)20(13-16)17-8-4-2-5-9-17/h2-14H,15H2,1H3/q+1.
What are the key properties of 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium?
6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 300.38 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20698277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).