1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

C22H28F2N4O4 — CID 90898428

About 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 90898428) has the molecular formula C22H28F2N4O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 90898428
• Molecular Formula: C22H28F2N4O4
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.21
• IUPAC Name: 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: CC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(=O)N1CC(O)C1
• InChI: InChI=1S/C22H28F2N4O4/c1-22(2,3)19(20(30)28-9-13(29)10-28)27-21(31)26-17-6-7-32-11-14(17)18(25)12-4-5-15(23)16(24)8-12/h4-5,8,13,19,29H,6-7,9-11,25H2,1-3H3,(H,27,31)
• InChIKey: MIYXTPCLPWLQRK-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 117.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 90898428) is 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is CC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(=O)N1CC(O)C1.

What is the InChIKey of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is MIYXTPCLPWLQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O4/c1-22(2,3)19(20(30)28-9-13(29)10-28)27-21(31)26-17-6-7-32-11-14(17)18(25)12-4-5-15(23)16(24)8-12/h4-5,8,13,19,29H,6-7,9-11,25H2,1-3H3,(H,27,31).

What are the key properties of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 450.49 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 90898428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).