3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

C15H19F2N3O — CID 123796248

About 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (PubChem CID 123796248) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
• PubChem CID: 123796248
• Molecular Formula: C15H19F2N3O
• Molecular Weight: 295.33 g/mol
• Exact Mass: 295.15
• IUPAC Name: 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
• SMILES: NC1CN(C(=O)CC(N)C2CCc3cc(F)c(F)cc32)C1
• InChI: InChI=1S/C15H19F2N3O/c16-12-3-8-1-2-10(11(8)4-13(12)17)14(19)5-15(21)20-6-9(18)7-20/h3-4,9-10,14H,1-2,5-7,18-19H2
• InChIKey: DOPPADSQZCYOIM-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 72.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.33
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The IUPAC name of 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (CID 123796248) is 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.

What is the SMILES notation for 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The canonical SMILES for 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is NC1CN(C(=O)CC(N)C2CCc3cc(F)c(F)cc32)C1.

What is the InChIKey of 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The InChIKey is DOPPADSQZCYOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c16-12-3-8-1-2-10(11(8)4-13(12)17)14(19)5-15(21)20-6-9(18)7-20/h3-4,9-10,14H,1-2,5-7,18-19H2.

What are the key properties of 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one has a molecular weight of 295.33 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is sourced from PubChem (CID 123796248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).