5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

C22H21N3O4 — CID 130299401

About 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 130299401) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 130299401
• Molecular Formula: C22H21N3O4
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.15
• IUPAC Name: 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21
• InChI: InChI=1S/C22H21N3O4/c1-2-25-19-10-6-7-11-20(19)28-14-18(22(25)27)23-21(26)17-13-16(29-24-17)12-15-8-4-3-5-9-15/h3-11,13,18H,2,12,14H2,1H3,(H,23,26)/t18-/m0/s1
• InChIKey: PCBOLQOPKUEBBQ-SFHVURJKSA-N
• XLogP: 2.81
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 130299401) is 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21.

What is the InChIKey of 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is PCBOLQOPKUEBBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-25-19-10-6-7-11-20(19)28-14-18(22(25)27)23-21(26)17-13-16(29-24-17)12-15-8-4-3-5-9-15/h3-11,13,18H,2,12,14H2,1H3,(H,23,26)/t18-/m0/s1.

What are the key properties of 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130299401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).