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

C18H14FIN4O — CID 14851919

IUPAC6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOC1N=C(c2ccccc2F)c2cc(I)ccc2-n2c(C)nnc21
InChIInChI=1S/C18H14FIN4O/c1-10-22-23-17-18(25-2)21-16(12-5-3-4-6-14(12)19)13-9-11(20)7-8-15(13)24(10)17/h3-9,18H,1-2H3
InChIKeyUOILMKHNWQSIGK-UHFFFAOYSA-N
MW448.24 g/mol
LogP3.82
Rot. Bonds2

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

6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 14851919) has the molecular formula C18H14FIN4O and a molecular weight of 448.24 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID14851919
Molecular FormulaC18H14FIN4O
Molecular Weight448.24 g/mol
Exact Mass448.02
IUPAC Name6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOC1N=C(c2ccccc2F)c2cc(I)ccc2-n2c(C)nnc21
InChIInChI=1S/C18H14FIN4O/c1-10-22-23-17-18(25-2)21-16(12-5-3-4-6-14(12)19)13-9-11(20)7-8-15(13)24(10)17/h3-9,18H,1-2H3
InChIKeyUOILMKHNWQSIGK-UHFFFAOYSA-N
XLogP3.82
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 14851919) is 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COC1N=C(c2ccccc2F)c2cc(I)ccc2-n2c(C)nnc21.
What is the InChIKey of 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is UOILMKHNWQSIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FIN4O/c1-10-22-23-17-18(25-2)21-16(12-5-3-4-6-14(12)19)13-9-11(20)7-8-15(13)24(10)17/h3-9,18H,1-2H3.
What are the key properties of 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 448.24 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 14851919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).