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

C24H16FN3O — CID 157152229

IUPAC8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3occc3C)ncn1-2
InChIInChI=1S/C24H16FN3O/c1-3-16-8-9-20-18(12-16)22(17-6-4-5-7-19(17)25)26-13-21-23(27-14-28(20)21)24-15(2)10-11-29-24/h1,4-12,14H,13H2,2H3
InChIKeyIOYGQGHTASBWRK-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.91
Rot. Bonds2

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

8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 157152229) has the molecular formula C24H16FN3O and a molecular weight of 381.41 g/mol. Its IUPAC name is 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID157152229
Molecular FormulaC24H16FN3O
Molecular Weight381.41 g/mol
Exact Mass381.13
IUPAC Name8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3occc3C)ncn1-2
InChIInChI=1S/C24H16FN3O/c1-3-16-8-9-20-18(12-16)22(17-6-4-5-7-19(17)25)26-13-21-23(27-14-28(20)21)24-15(2)10-11-29-24/h1,4-12,14H,13H2,2H3
InChIKeyIOYGQGHTASBWRK-UHFFFAOYSA-N
XLogP4.91
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Furan-2-yl(1H-imidazol-1-yl)methyl)-2-phenylpyridine
CID 57330008
3-Benzyl-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridine
CID 51359014
4-(2-Furyl)-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridine
CID 53249096
1-Benzyl-4-(furan-2-yl)imidazo[4,5-c]pyridine
CID 145977493
5-[1-Cyclopentyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2,6-dimethylphenyl)furan-2-carboxamide
CID 53036075
5-[1-Cyclopentyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2,4-dimethylphenyl)furan-2-carboxamide
CID 53036088
5-[1-Cyclopentyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 53115226
5-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2,6-dimethylphenyl)furan-2-carboxamide
CID 53115308
5-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2,4-dimethylphenyl)furan-2-carboxamide
CID 53115319
5-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 53115326
5-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(2-hydroxyethyl)phenyl]furan-2-carboxamide
CID 164938217
3-[(3-Fluorophenyl)methyl]-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridine
CID 51359063

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 157152229) is 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3occc3C)ncn1-2.
What is the InChIKey of 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is IOYGQGHTASBWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O/c1-3-16-8-9-20-18(12-16)22(17-6-4-5-7-19(17)25)26-13-21-23(27-14-28(20)21)24-15(2)10-11-29-24/h1,4-12,14H,13H2,2H3.
What are the key properties of 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 381.41 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-6-(2-fluorophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 157152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).