benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate

C26H20ClFN4O2 — CID 56626850

IUPACbenzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate
SMILESO=C(NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=CC2)OCc1ccccc1
InChIInChI=1S/C26H20ClFN4O2/c27-18-10-12-23-21(14-18)19(20-8-4-5-9-22(20)28)11-13-24-30-31-25(32(23)24)15-29-26(33)34-16-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2,(H,29,33)
InChIKeyWUSOKIXRGBEYOJ-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.47
Rot. Bonds5

About benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate

benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate (PubChem CID 56626850) has the molecular formula C26H20ClFN4O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate
PubChem CID56626850
Molecular FormulaC26H20ClFN4O2
Molecular Weight474.92 g/mol
Exact Mass474.13
IUPAC Namebenzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate
SMILESO=C(NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=CC2)OCc1ccccc1
InChIInChI=1S/C26H20ClFN4O2/c27-18-10-12-23-21(14-18)19(20-8-4-5-9-22(20)28)11-13-24-30-31-25(32(23)24)15-29-26(33)34-16-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2,(H,29,33)
InChIKeyWUSOKIXRGBEYOJ-UHFFFAOYSA-N
XLogP5.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate (CID 56626850) is benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate is O=C(NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate?
The InChIKey is WUSOKIXRGBEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c27-18-10-12-23-21(14-18)19(20-8-4-5-9-22(20)28)11-13-24-30-31-25(32(23)24)15-29-26(33)34-16-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2,(H,29,33).
What are the key properties of benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate?
benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate has a molecular weight of 474.92 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate is sourced from PubChem (CID 56626850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).