6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C17H12FIN4 — CID 14851835

IUPAC6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C17H12FIN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)18)13-8-11(19)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChIKeyLXFDOIWPLKRNCI-UHFFFAOYSA-N
MW418.21 g/mol
LogP3.67
Rot. Bonds1

About 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 14851835) has the molecular formula C17H12FIN4 and a molecular weight of 418.21 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID14851835
Molecular FormulaC17H12FIN4
Molecular Weight418.21 g/mol
Exact Mass418.01
IUPAC Name6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C17H12FIN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)18)13-8-11(19)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChIKeyLXFDOIWPLKRNCI-UHFFFAOYSA-N
XLogP3.67
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 14851835) is 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is LXFDOIWPLKRNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FIN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)18)13-8-11(19)6-7-15(13)23(10)16/h2-8H,9H2,1H3.
What are the key properties of 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 418.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 14851835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).