[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate

C27H25ClN2O5 — CID 42804171

About [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate

[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate (PubChem CID 42804171) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
• PubChem CID: 42804171
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
• SMILES: CCC1Oc2ccc(NC(=O)c3ccccc3OC(C)=O)cc2CN(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H25ClN2O5/c1-3-23-27(33)30(15-18-8-10-20(28)11-9-18)16-19-14-21(12-13-24(19)35-23)29-26(32)22-6-4-5-7-25(22)34-17(2)31/h4-14,23H,3,15-16H2,1-2H3,(H,29,32)
• InChIKey: IPACZEUNBGDOBX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?

The IUPAC name of [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate (CID 42804171) is [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate.

What is the SMILES notation for [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?

The canonical SMILES for [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate is CCC1Oc2ccc(NC(=O)c3ccccc3OC(C)=O)cc2CN(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?

The InChIKey is IPACZEUNBGDOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-3-23-27(33)30(15-18-8-10-20(28)11-9-18)16-19-14-21(12-13-24(19)35-23)29-26(32)22-6-4-5-7-25(22)34-17(2)31/h4-14,23H,3,15-16H2,1-2H3,(H,29,32).

What are the key properties of [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?

[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate has a molecular weight of 492.96 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 42804171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).