N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine

C21H18ClF2N5 — CID 21437319

IUPACN-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C21H18ClF2N5/c1-3-9-28(2)12-19-27-26-18-11-25-21(20-15(23)5-4-6-16(20)24)14-10-13(22)7-8-17(14)29(18)19/h3-8,10H,1,9,11-12H2,2H3
InChIKeyHGYKJSFNOTZGJG-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.17
Rot. Bonds5

About N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine

N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 21437319) has the molecular formula C21H18ClF2N5 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine
PubChem CID21437319
Molecular FormulaC21H18ClF2N5
Molecular Weight413.86 g/mol
Exact Mass413.12
IUPAC NameN-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C21H18ClF2N5/c1-3-9-28(2)12-19-27-26-18-11-25-21(20-15(23)5-4-6-16(20)24)14-10-13(22)7-8-17(14)29(18)19/h3-8,10H,1,9,11-12H2,2H3
InChIKeyHGYKJSFNOTZGJG-UHFFFAOYSA-N
XLogP4.17
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine (CID 21437319) is N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine is C=CCN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1c(F)cccc1F)=NC2.
What is the InChIKey of N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is HGYKJSFNOTZGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5/c1-3-9-28(2)12-19-27-26-18-11-25-21(20-15(23)5-4-6-16(20)24)14-10-13(22)7-8-17(14)29(18)19/h3-8,10H,1,9,11-12H2,2H3.
What are the key properties of N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine?
N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 413.86 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 21437319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).