benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate

C37H36F3N3O4 — CID 19766191

About benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate

benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate (PubChem CID 19766191) has the molecular formula C37H36F3N3O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
• PubChem CID: 19766191
• Molecular Formula: C37H36F3N3O4
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.27
• IUPAC Name: benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
• SMILES: CC(C)(CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C1=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H36F3N3O4/c1-36(2,42-35(46)47-24-26-10-4-3-5-11-26)22-33(44)41-31-21-20-28-12-6-9-15-32(28)43(34(31)45)23-25-16-18-27(19-17-25)29-13-7-8-14-30(29)37(38,39)40/h3-19,31H,20-24H2,1-2H3,(H,41,44)(H,42,46)
• InChIKey: ZSVICDMEIATJHE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?

The IUPAC name of benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate (CID 19766191) is benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate is CC(C)(CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C1=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?

The InChIKey is ZSVICDMEIATJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O4/c1-36(2,42-35(46)47-24-26-10-4-3-5-11-26)22-33(44)41-31-21-20-28-12-6-9-15-32(28)43(34(31)45)23-25-16-18-27(19-17-25)29-13-7-8-14-30(29)37(38,39)40/h3-19,31H,20-24H2,1-2H3,(H,41,44)(H,42,46).

What are the key properties of benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?

benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate has a molecular weight of 643.71 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 19766191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).