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

C24H16FN3O — CID 134309475

IUPAC(4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(-c3ccco3)ncn1-2
InChIInChI=1S/C24H16FN3O/c1-3-16-10-11-20-18(13-16)22(17-7-4-5-8-19(17)25)27-15(2)24-23(26-14-28(20)24)21-9-6-12-29-21/h1,4-15H,2H3/t15-/m0/s1
InChIKeyXELXZIURKLJGEP-HNNXBMFYSA-N
MW381.41 g/mol
LogP5.16
Rot. Bonds2

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

(4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309475) has the molecular formula C24H16FN3O and a molecular weight of 381.41 g/mol. Its IUPAC name is (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309475
Molecular FormulaC24H16FN3O
Molecular Weight381.41 g/mol
Exact Mass381.13
IUPAC Name(4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(-c3ccco3)ncn1-2
InChIInChI=1S/C24H16FN3O/c1-3-16-10-11-20-18(13-16)22(17-7-4-5-8-19(17)25)27-15(2)24-23(26-14-28(20)24)21-9-6-12-29-21/h1,4-15H,2H3/t15-/m0/s1
InChIKeyXELXZIURKLJGEP-HNNXBMFYSA-N
XLogP5.16
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.16
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-(4-ethylphenyl)furan-2-carboxamide
CID 53036077
5-[1-Cyclopentyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2-methylphenyl)furan-2-carboxamide
CID 53036086
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-(4-methylphenyl)furan-2-carboxamide
CID 53036104
5-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2-methylphenyl)furan-2-carboxamide
CID 53036137
N-(4-Acetylphenyl)-5-[1-cyclopentyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]furan-2-carboxamide
CID 53115201
5-[1-Cyclopentyl-4-(4-fluorophenyl)-1H-imidazol-5-YL]-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 53115226

Frequently Asked Questions

What is the IUPAC name of (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309475) is (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(-c3ccco3)ncn1-2.
What is the InChIKey of (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is XELXZIURKLJGEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H16FN3O/c1-3-16-10-11-20-18(13-16)22(17-7-4-5-8-19(17)25)27-15(2)24-23(26-14-28(20)24)21-9-6-12-29-21/h1,4-15H,2H3/t15-/m0/s1.
What are the key properties of (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
(4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 381.41 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).