2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C31H30F5N3O5 — CID 58972527

About 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 58972527) has the molecular formula C31H30F5N3O5 and a molecular weight of 619.59 g/mol. Its IUPAC name is 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
• PubChem CID: 58972527
• Molecular Formula: C31H30F5N3O5
• Molecular Weight: 619.59 g/mol
• Exact Mass: 619.21
• IUPAC Name: 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
• SMILES: CCOC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H30F5N3O5/c1-2-44-26(27(40)37-19-30(32,33)31(34,35)36)28(41)38-25-23-14-7-6-12-21(23)22-13-8-9-15-24(22)39(29(25)42)16-17-43-18-20-10-4-3-5-11-20/h3-15,25-26H,2,16-19H2,1H3,(H,37,40)(H,38,41)/t25-,26?/m0/s1
• InChIKey: BJXMLWHFIQJMCH-PMCHYTPCSA-N
• XLogP: 4.79
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

The IUPAC name of 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 58972527) is 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

What is the SMILES notation for 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

The canonical SMILES for 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CCOC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21.

What is the InChIKey of 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

The InChIKey is BJXMLWHFIQJMCH-PMCHYTPCSA-N. The full InChI is InChI=1S/C31H30F5N3O5/c1-2-44-26(27(40)37-19-30(32,33)31(34,35)36)28(41)38-25-23-14-7-6-12-21(23)22-13-8-9-15-24(22)39(29(25)42)16-17-43-18-20-10-4-3-5-11-20/h3-15,25-26H,2,16-19H2,1H3,(H,37,40)(H,38,41)/t25-,26?/m0/s1.

What are the key properties of 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 619.59 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 58972527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).