benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

C26H23N5O3 — CID 52933405

About benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (PubChem CID 52933405) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
• PubChem CID: 52933405
• Molecular Formula: C26H23N5O3
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.18
• IUPAC Name: benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
• SMILES: COc1cccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)c1
• InChI: InChI=1S/C26H23N5O3/c1-17-29-30-25-24(28-26(32)34-16-18-9-4-3-5-10-18)27-23(19-11-8-12-20(15-19)33-2)21-13-6-7-14-22(21)31(17)25/h3-15,24H,16H2,1-2H3,(H,28,32)
• InChIKey: LNAXUPYBJSUPHK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The IUPAC name of benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (CID 52933405) is benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The canonical SMILES for benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is COc1cccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)c1.

What is the InChIKey of benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The InChIKey is LNAXUPYBJSUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-17-29-30-25-24(28-26(32)34-16-18-9-4-3-5-10-18)27-23(19-11-8-12-20(15-19)33-2)21-13-6-7-14-22(21)31(17)25/h3-15,24H,16H2,1-2H3,(H,28,32).

What are the key properties of benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is sourced from PubChem (CID 52933405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).