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

C23H16FN5O — CID 130439887

IUPAC5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(-c3nc(C)no3)ncn1-2
InChIInChI=1S/C23H16FN5O/c1-4-15-9-10-19-17(11-15)20(16-7-5-6-8-18(16)24)26-13(2)22-21(25-12-29(19)22)23-27-14(3)28-30-23/h1,5-13H,2-3H3/t13-/m1/s1
InChIKeyYIYOQBKUWVSTNV-CYBMUJFWSA-N
MW397.41 g/mol
LogP4.26
Rot. Bonds2

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

5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 130439887) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID130439887
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(-c3nc(C)no3)ncn1-2
InChIInChI=1S/C23H16FN5O/c1-4-15-9-10-19-17(11-15)20(16-7-5-6-8-18(16)24)26-13(2)22-21(25-12-29(19)22)23-27-14(3)28-30-23/h1,5-13H,2-3H3/t13-/m1/s1
InChIKeyYIYOQBKUWVSTNV-CYBMUJFWSA-N
XLogP4.26
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole (CID 130439887) is 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole is C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(-c3nc(C)no3)ncn1-2.
What is the InChIKey of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is YIYOQBKUWVSTNV-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H16FN5O/c1-4-15-9-10-19-17(11-15)20(16-7-5-6-8-18(16)24)26-13(2)22-21(25-12-29(19)22)23-27-14(3)28-30-23/h1,5-13H,2-3H3/t13-/m1/s1.
What are the key properties of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 397.41 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 130439887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).