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

C20H18N2O — CID 16745780

IUPAC3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C20H18N2O/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-23-20-17-9-6-7-10-18(17)21-22(19)20/h6-7,9-13H,2-4,14H2,1H3
InChIKeyPMRYXVLUXDPVDQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.46
Rot. Bonds2

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

3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine (PubChem CID 16745780) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
PubChem CID16745780
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C20H18N2O/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-23-20-17-9-6-7-10-18(17)21-22(19)20/h6-7,9-13H,2-4,14H2,1H3
InChIKeyPMRYXVLUXDPVDQ-UHFFFAOYSA-N
XLogP4.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.46
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-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The IUPAC name of 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine (CID 16745780) is 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine.
What is the SMILES notation for 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The canonical SMILES for 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine is CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2.
What is the InChIKey of 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The InChIKey is PMRYXVLUXDPVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-23-20-17-9-6-7-10-18(17)21-22(19)20/h6-7,9-13H,2-4,14H2,1H3.
What are the key properties of 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine has a molecular weight of 302.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine is sourced from PubChem (CID 16745780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).