1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea

C22H24F3N3O2 — CID 69183178

About 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea

1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 69183178) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 69183178
• Molecular Formula: C22H24F3N3O2
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.18
• IUPAC Name: 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H24F3N3O2/c23-22(24,25)30-20-7-2-1-6-19(20)27-21(29)26-17-9-8-15-10-12-28(18-4-3-5-18)13-11-16(15)14-17/h1-2,6-9,14,18H,3-5,10-13H2,(H2,26,27,29)
• InChIKey: VPBFUPSNSMZMIQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea (CID 69183178) is 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)Nc1ccccc1OC(F)(F)F.

What is the InChIKey of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is VPBFUPSNSMZMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c23-22(24,25)30-20-7-2-1-6-19(20)27-21(29)26-17-9-8-15-10-12-28(18-4-3-5-18)13-11-16(15)14-17/h1-2,6-9,14,18H,3-5,10-13H2,(H2,26,27,29).

What are the key properties of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea?

1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 419.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 69183178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).