3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide

C26H24N8O3 — CID 161436535

About 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide

3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide (PubChem CID 161436535) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide
• PubChem CID: 161436535
• Molecular Formula: C26H24N8O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide
• SMILES: CN1C(=O)C(NC(=O)C2=NCC(Cc3ccccc3)=C2)COc2ccc(-c3nnnn3CCC#N)cc21
• InChI: InChI=1S/C26H24N8O3/c1-33-22-14-19(24-30-31-32-34(24)11-5-10-27)8-9-23(22)37-16-21(26(33)36)29-25(35)20-13-18(15-28-20)12-17-6-3-2-4-7-17/h2-4,6-9,13-14,21H,5,11-12,15-16H2,1H3,(H,29,35)
• InChIKey: VYSGUNPNEXKDAT-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide?

The IUPAC name of 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide (CID 161436535) is 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide.

What is the SMILES notation for 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide?

The canonical SMILES for 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide is CN1C(=O)C(NC(=O)C2=NCC(Cc3ccccc3)=C2)COc2ccc(-c3nnnn3CCC#N)cc21.

What is the InChIKey of 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide?

The InChIKey is VYSGUNPNEXKDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-33-22-14-19(24-30-31-32-34(24)11-5-10-27)8-9-23(22)37-16-21(26(33)36)29-25(35)20-13-18(15-28-20)12-17-6-3-2-4-7-17/h2-4,6-9,13-14,21H,5,11-12,15-16H2,1H3,(H,29,35).

What are the key properties of 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide?

3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 161436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).