8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine

C18H14ClN3 — CID 56978742

IUPAC8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESClCc1ccc2c(c1)C(c1ccccc1)=NCc1cncn1-2
InChIInChI=1S/C18H14ClN3/c19-9-13-6-7-17-16(8-13)18(14-4-2-1-3-5-14)21-11-15-10-20-12-22(15)17/h1-8,10,12H,9,11H2
InChIKeyMGMDJRJERCFBEH-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.96
Rot. Bonds2

About 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine

8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 56978742) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID56978742
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC Name8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESClCc1ccc2c(c1)C(c1ccccc1)=NCc1cncn1-2
InChIInChI=1S/C18H14ClN3/c19-9-13-6-7-17-16(8-13)18(14-4-2-1-3-5-14)21-11-15-10-20-12-22(15)17/h1-8,10,12H,9,11H2
InChIKeyMGMDJRJERCFBEH-UHFFFAOYSA-N
XLogP3.96
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 56978742) is 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is ClCc1ccc2c(c1)C(c1ccccc1)=NCc1cncn1-2.
What is the InChIKey of 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is MGMDJRJERCFBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3/c19-9-13-6-7-17-16(8-13)18(14-4-2-1-3-5-14)21-11-15-10-20-12-22(15)17/h1-8,10,12H,9,11H2.
What are the key properties of 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 307.78 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 56978742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).