5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C22H13FN4O — CID 122581984

IUPAC5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C22H13FN4O/c1-2-14-7-8-18-16(9-14)21(15-5-3-4-6-17(15)23)25-10-19-22(26-12-27(18)19)20-11-24-13-28-20/h1,3-9,11-13H,10H2
InChIKeyHIRCSKJASDNSMO-UHFFFAOYSA-N
MW368.37 g/mol
LogP4.00
Rot. Bonds2

About 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 122581984) has the molecular formula C22H13FN4O and a molecular weight of 368.37 g/mol. Its IUPAC name is 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
PubChem CID122581984
Molecular FormulaC22H13FN4O
Molecular Weight368.37 g/mol
Exact Mass368.11
IUPAC Name5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C22H13FN4O/c1-2-14-7-8-18-16(9-14)21(15-5-3-4-6-17(15)23)25-10-19-22(26-12-27(18)19)20-11-24-13-28-20/h1,3-9,11-13H,10H2
InChIKeyHIRCSKJASDNSMO-UHFFFAOYSA-N
XLogP4.00
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.00
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-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 122581984) is 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3cnco3)ncn1-2.
What is the InChIKey of 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The InChIKey is HIRCSKJASDNSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O/c1-2-14-7-8-18-16(9-14)21(15-5-3-4-6-17(15)23)25-10-19-22(26-12-27(18)19)20-11-24-13-28-20/h1,3-9,11-13H,10H2.
What are the key properties of 5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 368.37 g/mol, XLogP of 4.00, 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-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 122581984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).