1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one

C23H32F3N3O2 — CID 58137476

About 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 58137476) has the molecular formula C23H32F3N3O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one
• PubChem CID: 58137476
• Molecular Formula: C23H32F3N3O2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.24
• IUPAC Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C23H32F3N3O2/c24-19-14-21(26)20(25)12-15(19)13-22(27)16-10-17-3-4-18(11-16)29(17)23(30)2-1-5-28-6-8-31-9-7-28/h12,14,16-18,22H,1-11,13,27H2/t16?,17-,18+,22-/m1/s1
• InChIKey: DXSZDCVINDCGQS-MLOZMYIXSA-N
• XLogP: 2.86
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one?

The IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one (CID 58137476) is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one.

What is the SMILES notation for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one?

The canonical SMILES for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCCN1CCOCC1.

What is the InChIKey of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one?

The InChIKey is DXSZDCVINDCGQS-MLOZMYIXSA-N. The full InChI is InChI=1S/C23H32F3N3O2/c24-19-14-21(26)20(25)12-15(19)13-22(27)16-10-17-3-4-18(11-16)29(17)23(30)2-1-5-28-6-8-31-9-7-28/h12,14,16-18,22H,1-11,13,27H2/t16?,17-,18+,22-/m1/s1.

What are the key properties of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one?

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 439.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 58137476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).