3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine

C22H22N2O — CID 16746132

IUPAC3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESCCCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C22H22N2O/c1-2-3-4-5-6-7-10-17-13-14-21-18(15-17)16-25-22-19-11-8-9-12-20(19)23-24(21)22/h8-9,11-15H,2-6,16H2,1H3
InChIKeyPYFKCPZVRWLOIU-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.24
Rot. Bonds4

About 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine

3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine (PubChem CID 16746132) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
PubChem CID16746132
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESCCCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C22H22N2O/c1-2-3-4-5-6-7-10-17-13-14-21-18(15-17)16-25-22-19-11-8-9-12-20(19)23-24(21)22/h8-9,11-15H,2-6,16H2,1H3
InChIKeyPYFKCPZVRWLOIU-UHFFFAOYSA-N
XLogP5.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The IUPAC name of 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine (CID 16746132) is 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine.
What is the SMILES notation for 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The canonical SMILES for 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine is CCCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2.
What is the InChIKey of 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The InChIKey is PYFKCPZVRWLOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-2-3-4-5-6-7-10-17-13-14-21-18(15-17)16-25-22-19-11-8-9-12-20(19)23-24(21)22/h8-9,11-15H,2-6,16H2,1H3.
What are the key properties of 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine has a molecular weight of 330.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine is sourced from PubChem (CID 16746132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).