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

C21H18N2O — CID 16745781

IUPAC3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESC(#CC1CCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C21H18N2O/c1-2-6-15(5-1)9-10-16-11-12-20-17(13-16)14-24-21-18-7-3-4-8-19(18)22-23(20)21/h3-4,7-8,11-13,15H,1-2,5-6,14H2
InChIKeyVLHRHMJEQNUBHM-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.46
Rot. Bonds

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

3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine (PubChem CID 16745781) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine
PubChem CID16745781
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESC(#CC1CCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C21H18N2O/c1-2-6-15(5-1)9-10-16-11-12-20-17(13-16)14-24-21-18-7-3-4-8-19(18)22-23(20)21/h3-4,7-8,11-13,15H,1-2,5-6,14H2
InChIKeyVLHRHMJEQNUBHM-UHFFFAOYSA-N
XLogP4.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
The IUPAC name of 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine (CID 16745781) is 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine.
What is the SMILES notation for 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
The canonical SMILES for 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine is C(#CC1CCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2.
What is the InChIKey of 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
The InChIKey is VLHRHMJEQNUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-2-6-15(5-1)9-10-16-11-12-20-17(13-16)14-24-21-18-7-3-4-8-19(18)22-23(20)21/h3-4,7-8,11-13,15H,1-2,5-6,14H2.
What are the key properties of 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine?
3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine has a molecular weight of 314.39 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentylethynyl)-5H-indazolo[2,3-a][3,1]benzoxazine is sourced from PubChem (CID 16745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).