5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole

C22H14N4O — CID 122582005

IUPAC5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C22H14N4O/c1-2-15-8-9-18-17(10-15)21(16-6-4-3-5-7-16)24-11-19-22(25-13-26(18)19)20-12-23-14-27-20/h1,3-10,12-14H,11H2
InChIKeyRJBGLIPDAQINLT-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.86
Rot. Bonds2

About 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole

5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole (PubChem CID 122582005) has the molecular formula C22H14N4O and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole
PubChem CID122582005
Molecular FormulaC22H14N4O
Molecular Weight350.38 g/mol
Exact Mass350.12
IUPAC Name5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C22H14N4O/c1-2-15-8-9-18-17(10-15)21(16-6-4-3-5-7-16)24-11-19-22(25-13-26(18)19)20-12-23-14-27-20/h1,3-10,12-14H,11H2
InChIKeyRJBGLIPDAQINLT-UHFFFAOYSA-N
XLogP3.86
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
The IUPAC name of 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole (CID 122582005) is 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole.
What is the SMILES notation for 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
The canonical SMILES for 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3cnco3)ncn1-2.
What is the InChIKey of 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
The InChIKey is RJBGLIPDAQINLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O/c1-2-15-8-9-18-17(10-15)21(16-6-4-3-5-7-16)24-11-19-22(25-13-26(18)19)20-12-23-14-27-20/h1,3-10,12-14H,11H2.
What are the key properties of 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole has a molecular weight of 350.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole is sourced from PubChem (CID 122582005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).