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

C17H11BrClFN4 — CID 159769636

IUPAC(4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(c2ccccc2F)c2c(ccc(Br)c2Cl)-n2cnnc21
InChIInChI=1S/C17H11BrClFN4/c1-9-17-23-21-8-24(17)13-7-6-11(18)15(19)14(13)16(22-9)10-4-2-3-5-12(10)20/h2-9H,1H3/t9-/m0/s1
InChIKeyNFYKGVIGVXLJTO-VIFPVBQESA-N
MW405.66 g/mol
LogP4.73
Rot. Bonds1

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

(4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 159769636) has the molecular formula C17H11BrClFN4 and a molecular weight of 405.66 g/mol. Its IUPAC name is (4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID159769636
Molecular FormulaC17H11BrClFN4
Molecular Weight405.66 g/mol
Exact Mass403.98
IUPAC Name(4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(c2ccccc2F)c2c(ccc(Br)c2Cl)-n2cnnc21
InChIInChI=1S/C17H11BrClFN4/c1-9-17-23-21-8-24(17)13-7-6-11(18)15(19)14(13)16(22-9)10-4-2-3-5-12(10)20/h2-9H,1H3/t9-/m0/s1
InChIKeyNFYKGVIGVXLJTO-VIFPVBQESA-N
XLogP4.73
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 54.73
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-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 159769636) is (4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-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-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C[C@@H]1N=C(c2ccccc2F)c2c(ccc(Br)c2Cl)-n2cnnc21.
What is the InChIKey of (4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is NFYKGVIGVXLJTO-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11BrClFN4/c1-9-17-23-21-8-24(17)13-7-6-11(18)15(19)14(13)16(22-9)10-4-2-3-5-12(10)20/h2-9H,1H3/t9-/m0/s1.
What are the key properties of (4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 405.66 g/mol, XLogP of 4.73, 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-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 159769636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).