amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C22H15F3N4O6 — CID 121245285

About amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 121245285) has the molecular formula C22H15F3N4O6 and a molecular weight of 488.38 g/mol. Its IUPAC name is amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• PubChem CID: 121245285
• Molecular Formula: C22H15F3N4O6
• Molecular Weight: 488.38 g/mol
• Exact Mass: 488.09
• IUPAC Name: amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• SMILES: N#Cc1ccc2c(O)c(C(=O)NCC(=O)ON)c(=O)n3c2c1OCC3c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H15F3N4O6/c23-22(24,25)12-4-1-10(2-5-12)14-9-34-19-11(7-26)3-6-13-17(19)29(14)21(33)16(18(13)31)20(32)28-8-15(30)35-27/h1-6,14,31H,8-9,27H2,(H,28,32)
• InChIKey: HTIFNAZUYFXBMA-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 156.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.38
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The IUPAC name of amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 121245285) is amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

What is the SMILES notation for amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The canonical SMILES for amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is N#Cc1ccc2c(O)c(C(=O)NCC(=O)ON)c(=O)n3c2c1OCC3c1ccc(C(F)(F)F)cc1.

What is the InChIKey of amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The InChIKey is HTIFNAZUYFXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O6/c23-22(24,25)12-4-1-10(2-5-12)14-9-34-19-11(7-26)3-6-13-17(19)29(14)21(33)16(18(13)31)20(32)28-8-15(30)35-27/h1-6,14,31H,8-9,27H2,(H,28,32).

What are the key properties of amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 488.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 121245285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).