1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone

C18H11ClF2N4O — CID 162346357

IUPAC1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCc1nncn1-2
InChIInChI=1S/C18H11ClF2N4O/c1-9(26)10-5-6-13-16(17(10)19)18(15-11(20)3-2-4-12(15)21)22-7-14-24-23-8-25(13)14/h2-6,8H,7H2,1H3
InChIKeyKBBGSVWEDGCAJZ-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.75
Rot. Bonds2

About 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone

1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone (PubChem CID 162346357) has the molecular formula C18H11ClF2N4O and a molecular weight of 372.76 g/mol. Its IUPAC name is 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone
PubChem CID162346357
Molecular FormulaC18H11ClF2N4O
Molecular Weight372.76 g/mol
Exact Mass372.06
IUPAC Name1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCc1nncn1-2
InChIInChI=1S/C18H11ClF2N4O/c1-9(26)10-5-6-13-16(17(10)19)18(15-11(20)3-2-4-12(15)21)22-7-14-24-23-8-25(13)14/h2-6,8H,7H2,1H3
InChIKeyKBBGSVWEDGCAJZ-UHFFFAOYSA-N
XLogP3.75
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263
10-(2,6-difluorophenyl)-13-fluoro-2,4,5,9-tetrazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,9,12,14-hexaene
CID 21494759
8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21487196
3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate
CID 67902632
(2,6-difluorophenyl)-[2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488632
(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488592
6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346324
(E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol;8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 87216122
8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346254
1-[1-(3-chloro-2-fluorophenyl)-5-methylimidazol-4-yl]ethanone
CID 90327146
[6-chloro-5-(2,6-difluorophenyl)-7-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162346287
8-chloro-6-(2,3-difluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
CID 176552131

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone?
The IUPAC name of 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone (CID 162346357) is 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone?
The canonical SMILES for 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone is CC(=O)c1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCc1nncn1-2.
What is the InChIKey of 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone?
The InChIKey is KBBGSVWEDGCAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O/c1-9(26)10-5-6-13-16(17(10)19)18(15-11(20)3-2-4-12(15)21)22-7-14-24-23-8-25(13)14/h2-6,8H,7H2,1H3.
What are the key properties of 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone?
1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone has a molecular weight of 372.76 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone is sourced from PubChem (CID 162346357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).