3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine

C22H20N2O — CID 16746159

IUPAC3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESC(#CC1CCCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C22H20N2O/c1-2-6-16(7-3-1)10-11-17-12-13-21-18(14-17)15-25-22-19-8-4-5-9-20(19)23-24(21)22/h4-5,8-9,12-14,16H,1-3,6-7,15H2
InChIKeyKLZOZBKQNAFRLG-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.85
Rot. Bonds

About 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine

3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine (PubChem CID 16746159) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine
PubChem CID16746159
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESC(#CC1CCCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C22H20N2O/c1-2-6-16(7-3-1)10-11-17-12-13-21-18(14-17)15-25-22-19-8-4-5-9-20(19)23-24(21)22/h4-5,8-9,12-14,16H,1-3,6-7,15H2
InChIKeyKLZOZBKQNAFRLG-UHFFFAOYSA-N
XLogP4.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine 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 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
The IUPAC name of 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine (CID 16746159) is 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine.
What is the SMILES notation for 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
The canonical SMILES for 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine is C(#CC1CCCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2.
What is the InChIKey of 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
The InChIKey is KLZOZBKQNAFRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-2-6-16(7-3-1)10-11-17-12-13-21-18(14-17)15-25-22-19-8-4-5-9-20(19)23-24(21)22/h4-5,8-9,12-14,16H,1-3,6-7,15H2.
What are the key properties of 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine has a molecular weight of 328.42 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine is sourced from PubChem (CID 16746159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).