1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

C21H25N3O4 — CID 93121870

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

1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 93121870) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• PubChem CID: 93121870
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: 1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• SMILES: CCNC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1OC)C(=O)[C@H](C)O2
• InChI: InChI=1S/C21H25N3O4/c1-4-22-21(26)23-17-9-10-19-16(11-17)13-24(20(25)14(2)28-19)12-15-7-5-6-8-18(15)27-3/h5-11,14H,4,12-13H2,1-3H3,(H2,22,23,26)/t14-/m0/s1
• InChIKey: FPMSWWBAGMRWJJ-AWEZNQCLSA-N
• XLogP: 3.15
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (CID 93121870) is 1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

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

The canonical SMILES for 1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is CCNC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1OC)C(=O)[C@H](C)O2.

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

The InChIKey is FPMSWWBAGMRWJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-22-21(26)23-17-9-10-19-16(11-17)13-24(20(25)14(2)28-19)12-15-7-5-6-8-18(15)27-3/h5-11,14H,4,12-13H2,1-3H3,(H2,22,23,26)/t14-/m0/s1.

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

1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 383.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 93121870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).