benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate

C27H28N2O5 — CID 93124093

About benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate

benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate (PubChem CID 93124093) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate
• PubChem CID: 93124093
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate
• SMILES: CC[C@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(CCOc2ccccc2)C1=O
• InChI: InChI=1S/C27H28N2O5/c1-2-24-26(30)29(15-16-32-23-11-7-4-8-12-23)18-21-17-22(13-14-25(21)34-24)28-27(31)33-19-20-9-5-3-6-10-20/h3-14,17,24H,2,15-16,18-19H2,1H3,(H,28,31)/t24-/m1/s1
• InChIKey: YQHAGWGVOMXQMT-XMMPIXPASA-N
• XLogP: 5.01
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate (CID 93124093) is benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate is CC[C@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(CCOc2ccccc2)C1=O.

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

The InChIKey is YQHAGWGVOMXQMT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N2O5/c1-2-24-26(30)29(15-16-32-23-11-7-4-8-12-23)18-21-17-22(13-14-25(21)34-24)28-27(31)33-19-20-9-5-3-6-10-20/h3-14,17,24H,2,15-16,18-19H2,1H3,(H,28,31)/t24-/m1/s1.

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

benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate has a molecular weight of 460.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate is sourced from PubChem (CID 93124093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).