tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C26H22F3N3O6 — CID 130297303

About tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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 130297303) has the molecular formula C26H22F3N3O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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: tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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: 130297303
• Molecular Formula: C26H22F3N3O6
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.15
• IUPAC Name: tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(C#N)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3
• InChI: InChI=1S/C26H22F3N3O6/c1-25(2,3)38-19(33)11-31-23(35)20-22(34)16-8-13(10-30)9-17-21(16)32(24(20)36)12-18(37-17)14-4-6-15(7-5-14)26(27,28)29/h4-9,18,34H,11-12H2,1-3H3,(H,31,35)
• InChIKey: ZBVFUSMALQKDDA-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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 tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 130297303) is tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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 tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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 tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(C#N)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3.

What is the InChIKey of tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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 ZBVFUSMALQKDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O6/c1-25(2,3)38-19(33)11-31-23(35)20-22(34)16-8-13(10-30)9-17-21(16)32(24(20)36)12-18(37-17)14-4-6-15(7-5-14)26(27,28)29/h4-9,18,34H,11-12H2,1-3H3,(H,31,35).

What are the key properties of tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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 529.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[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 130297303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).