1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine

C19H17BrFN5 — CID 70094730

IUPAC1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1c(Br)cccc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H17BrFN5/c1-25(2)11-17-24-23-16-10-22-18(12-6-3-4-9-15(12)21)13-7-5-8-14(20)19(13)26(16)17/h3-9H,10-11H2,1-2H3
InChIKeyPZYOXSXUFRPVPO-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.58
Rot. Bonds3

About 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine

1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine (PubChem CID 70094730) has the molecular formula C19H17BrFN5 and a molecular weight of 414.28 g/mol. Its IUPAC name is 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
PubChem CID70094730
Molecular FormulaC19H17BrFN5
Molecular Weight414.28 g/mol
Exact Mass413.07
IUPAC Name1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1c(Br)cccc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H17BrFN5/c1-25(2)11-17-24-23-16-10-22-18(12-6-3-4-9-15(12)21)13-7-5-8-14(20)19(13)26(16)17/h3-9H,10-11H2,1-2H3
InChIKeyPZYOXSXUFRPVPO-UHFFFAOYSA-N
XLogP3.58
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine (CID 70094730) is 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine is CN(C)Cc1nnc2n1-c1c(Br)cccc1C(c1ccccc1F)=NC2.
What is the InChIKey of 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is PZYOXSXUFRPVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5/c1-25(2)11-17-24-23-16-10-22-18(12-6-3-4-9-15(12)21)13-7-5-8-14(20)19(13)26(16)17/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 414.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70094730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).