N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide

C27H28N2O4 — CID 93124151

About N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide

N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide (PubChem CID 93124151) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
• PubChem CID: 93124151
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CN(Cc2cccc(OC)c2)C1=O
• InChI: InChI=1S/C27H28N2O4/c1-3-24-27(31)29(17-20-10-7-11-23(14-20)32-2)18-21-16-22(12-13-25(21)33-24)28-26(30)15-19-8-5-4-6-9-19/h4-14,16,24H,3,15,17-18H2,1-2H3,(H,28,30)/t24-/m1/s1
• InChIKey: DYBFGVQNXBGPQH-XMMPIXPASA-N
• XLogP: 4.58
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide?

The IUPAC name of N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide (CID 93124151) is N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide?

The canonical SMILES for N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide is CC[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CN(Cc2cccc(OC)c2)C1=O.

What is the InChIKey of N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide?

The InChIKey is DYBFGVQNXBGPQH-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-24-27(31)29(17-20-10-7-11-23(14-20)32-2)18-21-16-22(12-13-25(21)33-24)28-26(30)15-19-8-5-4-6-9-19/h4-14,16,24H,3,15,17-18H2,1-2H3,(H,28,30)/t24-/m1/s1.

What are the key properties of N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide?

N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide has a molecular weight of 444.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide is sourced from PubChem (CID 93124151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).