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

C18H12BrClF2N4 — CID 161064112

IUPAC(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C
InChIInChI=1S/C18H12BrClF2N4/c1-8-18-25-24-9(2)26(18)13-7-6-10(19)16(20)15(13)17(23-8)14-11(21)4-3-5-12(14)22/h3-8H,1-2H3/t8-/m0/s1
InChIKeyUDTZRZLWBNBNCX-QMMMGPOBSA-N
MW437.68 g/mol
LogP5.18
Rot. Bonds1

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

(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 161064112) has the molecular formula C18H12BrClF2N4 and a molecular weight of 437.68 g/mol. Its IUPAC name is (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID161064112
Molecular FormulaC18H12BrClF2N4
Molecular Weight437.68 g/mol
Exact Mass435.99
IUPAC Name(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C
InChIInChI=1S/C18H12BrClF2N4/c1-8-18-25-24-9(2)26(18)13-7-6-10(19)16(20)15(13)17(23-8)14-11(21)4-3-5-12(14)22/h3-8H,1-2H3/t8-/m0/s1
InChIKeyUDTZRZLWBNBNCX-QMMMGPOBSA-N
XLogP5.18
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 55.18
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
CID 158755182
US20240002393, Example 82
CID 160219599
US20240002393, Example 101
CID 160700257
US20240002393, Example 51
CID 161086577
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

Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 161064112) is (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-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)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C.
What is the InChIKey of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is UDTZRZLWBNBNCX-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H12BrClF2N4/c1-8-18-25-24-9(2)26(18)13-7-6-10(19)16(20)15(13)17(23-8)14-11(21)4-3-5-12(14)22/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 437.68 g/mol, XLogP of 5.18, 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)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 161064112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).