N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

C26H31N5O3 — CID 42451725

About N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (PubChem CID 42451725) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 42451725
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• SMILES: COc1ccc(/C=C/CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)cc1
• InChI: InChI=1S/C26H31N5O3/c1-20(27-25(32)19-34-23-8-4-3-5-9-23)26-29-28-24-14-16-30(17-18-31(24)26)15-6-7-21-10-12-22(33-2)13-11-21/h3-13,20H,14-19H2,1-2H3,(H,27,32)/b7-6+/t20-/m1/s1
• InChIKey: FGIQUSLXAJZPSL-ROUKRRSUSA-N
• XLogP: 3.11
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (CID 42451725) is N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is COc1ccc(/C=C/CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)cc1.

What is the InChIKey of N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The InChIKey is FGIQUSLXAJZPSL-ROUKRRSUSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-20(27-25(32)19-34-23-8-4-3-5-9-23)26-29-28-24-14-16-30(17-18-31(24)26)15-6-7-21-10-12-22(33-2)13-11-21/h3-13,20H,14-19H2,1-2H3,(H,27,32)/b7-6+/t20-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 461.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 42451725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).