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

C17H10BrClF2N4 — CID 161086577

IUPAC(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2cnnc21
InChIInChI=1S/C17H10BrClF2N4/c1-8-17-24-22-7-25(17)12-6-5-9(18)15(19)14(12)16(23-8)13-10(20)3-2-4-11(13)21/h2-8H,1H3/t8-/m0/s1
InChIKeyUGPCGLRXJCIGIY-QMMMGPOBSA-N
MW423.65 g/mol
LogP4.87
Rot. Bonds1

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

(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 161086577) has the molecular formula C17H10BrClF2N4 and a molecular weight of 423.65 g/mol. Its IUPAC name is (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-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-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID161086577
Molecular FormulaC17H10BrClF2N4
Molecular Weight423.65 g/mol
Exact Mass421.97
IUPAC Name(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2cnnc21
InChIInChI=1S/C17H10BrClF2N4/c1-8-17-24-22-7-25(17)12-6-5-9(18)15(19)14(12)16(23-8)13-10(20)3-2-4-11(13)21/h2-8H,1H3/t8-/m0/s1
InChIKeyUGPCGLRXJCIGIY-QMMMGPOBSA-N
XLogP4.87
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phenazolam
CID 1032830
Bromazolam
CID 12562546
Flubromazolam
CID 21930924
US20240002393, Example 102
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US20240002393, Example 101
CID 160700257
US20240002393, Example 75
CID 161064112
8-bromo-1-[(dimethylamino)methyl]-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
CID 12612378
US20240002393, Example 100
CID 157224407
US20240002393, Example 109
CID 157654330
US20240002393, Example 99
CID 158710032
US20240002393, Example 30
CID 159769636
US20240002393, Example 108
CID 160301446

Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-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-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 161086577) is (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-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-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-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)-n2cnnc21.
What is the InChIKey of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is UGPCGLRXJCIGIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H10BrClF2N4/c1-8-17-24-22-7-25(17)12-6-5-9(18)15(19)14(12)16(23-8)13-10(20)3-2-4-11(13)21/h2-8H,1H3/t8-/m0/s1.
What are the key properties of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 423.65 g/mol, XLogP of 4.87, 1 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-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 161086577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).