(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C19H14BrClF2N4O — CID 157224407

IUPAC(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2c(C)nnc21
InChIInChI=1S/C19H14BrClF2N4O/c1-9-25-26-19-13(8-28-2)24-18(15-11(22)4-3-5-12(15)23)16-14(27(9)19)7-6-10(20)17(16)21/h3-7,13H,8H2,1-2H3/t13-/m0/s1
InChIKeyATJJCAREUNMTAU-ZDUSSCGKSA-N
MW467.70 g/mol
LogP4.81
Rot. Bonds3

About (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 157224407) has the molecular formula C19H14BrClF2N4O and a molecular weight of 467.70 g/mol. Its IUPAC name is (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID157224407
Molecular FormulaC19H14BrClF2N4O
Molecular Weight467.70 g/mol
Exact Mass466.00
IUPAC Name(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2c(C)nnc21
InChIInChI=1S/C19H14BrClF2N4O/c1-9-25-26-19-13(8-28-2)24-18(15-11(22)4-3-5-12(15)23)16-14(27(9)19)7-6-10(20)17(16)21/h3-7,13H,8H2,1-2H3/t13-/m0/s1
InChIKeyATJJCAREUNMTAU-ZDUSSCGKSA-N
XLogP4.81
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 157224407) is (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2c(C)nnc21.
What is the InChIKey of (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is ATJJCAREUNMTAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H14BrClF2N4O/c1-9-25-26-19-13(8-28-2)24-18(15-11(22)4-3-5-12(15)23)16-14(27(9)19)7-6-10(20)17(16)21/h3-7,13H,8H2,1-2H3/t13-/m0/s1.
What are the key properties of (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 467.70 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-(methoxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 157224407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).