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

C19H14BrClF2N4 — CID 162469178

IUPAC(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2c(C)nnc21
InChIInChI=1S/C19H14BrClF2N4/c1-3-13-19-26-25-9(2)27(19)14-8-7-10(20)17(21)16(14)18(24-13)15-11(22)5-4-6-12(15)23/h4-8,13H,3H2,1-2H3/t13-/m0/s1
InChIKeyGZDOCFURBKWCMZ-ZDUSSCGKSA-N
MW451.70 g/mol
LogP5.57
Rot. Bonds2

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

(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 162469178) has the molecular formula C19H14BrClF2N4 and a molecular weight of 451.70 g/mol. Its IUPAC name is (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID162469178
Molecular FormulaC19H14BrClF2N4
Molecular Weight451.70 g/mol
Exact Mass450.01
IUPAC Name(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2c(C)nnc21
InChIInChI=1S/C19H14BrClF2N4/c1-3-13-19-26-25-9(2)27(19)14-8-7-10(20)17(21)16(14)18(24-13)15-11(22)5-4-6-12(15)23/h4-8,13H,3H2,1-2H3/t13-/m0/s1
InChIKeyGZDOCFURBKWCMZ-ZDUSSCGKSA-N
XLogP5.57
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 162469178) is (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2c(C)nnc21.
What is the InChIKey of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GZDOCFURBKWCMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H14BrClF2N4/c1-3-13-19-26-25-9(2)27(19)14-8-7-10(20)17(21)16(14)18(24-13)15-11(22)5-4-6-12(15)23/h4-8,13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 451.70 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 162469178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).