[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C20H19ClN2O5 — CID 8630058

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8630058) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

• Compound Name: [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
• PubChem CID: 8630058
• Molecular Formula: C20H19ClN2O5
• Molecular Weight: 402.83 g/mol
• Exact Mass: 402.10
• IUPAC Name: [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
• SMILES: Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21
• InChI: InChI=1S/C20H19ClN2O5/c1-13-6-7-14(21)10-15(13)22-18(24)12-28-20(26)11-23-16-4-2-3-5-17(16)27-9-8-19(23)25/h2-7,10H,8-9,11-12H2,1H3,(H,22,24)
• InChIKey: AOPMRHAHENLXFU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.83
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?

The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8630058) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?

The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21.

What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?

The InChIKey is AOPMRHAHENLXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-13-6-7-14(21)10-15(13)22-18(24)12-28-20(26)11-23-16-4-2-3-5-17(16)27-9-8-19(23)25/h2-7,10H,8-9,11-12H2,1H3,(H,22,24).

What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 402.83 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8630058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).