8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride

C25H20Cl2N4O2 — CID 25262695

IUPAC8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)NCc3ccco3)ncn1-2.Cl.Cl
InChIInChI=1S/C25H18N4O2.2ClH/c1-2-17-10-11-21-20(13-17)23(18-7-4-3-5-8-18)26-15-22-24(28-16-29(21)22)25(30)27-14-19-9-6-12-31-19;;/h1,3-13,16H,14-15H2,(H,27,30);2*1H
InChIKeyKEAYDVPSSPWFQM-UHFFFAOYSA-N
MW479.37 g/mol
LogP4.57
Rot. Bonds4

About 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride

8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride (PubChem CID 25262695) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride
PubChem CID25262695
Molecular FormulaC25H20Cl2N4O2
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)NCc3ccco3)ncn1-2.Cl.Cl
InChIInChI=1S/C25H18N4O2.2ClH/c1-2-17-10-11-21-20(13-17)23(18-7-4-3-5-8-18)26-15-22-24(28-16-29(21)22)25(30)27-14-19-9-6-12-31-19;;/h1,3-13,16H,14-15H2,(H,27,30);2*1H
InChIKeyKEAYDVPSSPWFQM-UHFFFAOYSA-N
XLogP4.57
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 153499513
N-(furan-2-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 973870
1-(furan-2-ylmethyl)-3-(2-phenoxyethyl)urea
CID 47125764
N-(furan-2-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 2188237
N-(furan-2-ylmethyl)-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46079602
4-(dimethylamino)-N-(furan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670141
N-(furan-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254918
N-(furan-2-ylmethyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyridine-2-carboxamide
CID 143763267
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465604
N-(furan-2-ylmethyl)-2-(4-phenylpyrazol-1-yl)propanamide
CID 110210706
N-(furan-2-ylmethyl)-6-oxo-5-phenyl-1H-pyridine-3-carboxamide
CID 110683767
N-(furan-2-ylmethyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 20959394

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride?
The IUPAC name of 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride (CID 25262695) is 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride?
The canonical SMILES for 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)NCc3ccco3)ncn1-2.Cl.Cl.
What is the InChIKey of 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride?
The InChIKey is KEAYDVPSSPWFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2.2ClH/c1-2-17-10-11-21-20(13-17)23(18-7-4-3-5-8-18)26-15-22-24(28-16-29(21)22)25(30)27-14-19-9-6-12-31-19;;/h1,3-13,16H,14-15H2,(H,27,30);2*1H.
What are the key properties of 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride?
8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride has a molecular weight of 479.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 25262695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).