N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

C29H27F2N3O3 — CID 21072532

About N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (PubChem CID 21072532) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.

Molecular Properties

• Compound Name: N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
• PubChem CID: 21072532
• Molecular Formula: C29H27F2N3O3
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.20
• IUPAC Name: N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
• SMILES: CC(C(=O)NCC1C(c2ccccc2)C1(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H27F2N3O3/c1-17(26(35)32-16-22-24(29(22,30)31)18-10-4-3-5-11-18)27(36)33-25-21-14-7-6-12-19(21)20-13-8-9-15-23(20)34(2)28(25)37/h3-15,17,22,24-25H,16H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: JFZWMXGNTYBBCP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (CID 21072532) is N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.

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

The canonical SMILES for N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is CC(C(=O)NCC1C(c2ccccc2)C1(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.

What is the InChIKey of N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?

The InChIKey is JFZWMXGNTYBBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-17(26(35)32-16-22-24(29(22,30)31)18-10-4-3-5-11-18)27(36)33-25-21-14-7-6-12-19(21)20-13-8-9-15-23(20)34(2)28(25)37/h3-15,17,22,24-25H,16H2,1-2H3,(H,32,35)(H,33,36).

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

N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide has a molecular weight of 503.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is sourced from PubChem (CID 21072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).