tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H25F2N3O3 — CID 155341299

About tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341299) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
• PubChem CID: 155341299
• Molecular Formula: C19H25F2N3O3
• Molecular Weight: 381.42 g/mol
• Exact Mass: 381.19
• IUPAC Name: tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
• SMILES: C#CC1(O)CCC(F)(F)c2c3c(nn2C1)CC(C)N(C(=O)OC(C)(C)C)C3
• InChI: InChI=1S/C19H25F2N3O3/c1-6-18(26)7-8-19(20,21)15-13-10-23(16(25)27-17(3,4)5)12(2)9-14(13)22-24(15)11-18/h1,12,26H,7-11H2,2-5H3
• InChIKey: FOXOLZALXIZDME-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.42
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The IUPAC name of tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341299) is tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

What is the SMILES notation for tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The canonical SMILES for tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is C#CC1(O)CCC(F)(F)c2c3c(nn2C1)CC(C)N(C(=O)OC(C)(C)C)C3.

What is the InChIKey of tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The InChIKey is FOXOLZALXIZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-6-18(26)7-8-19(20,21)15-13-10-23(16(25)27-17(3,4)5)12(2)9-14(13)22-24(15)11-18/h1,12,26H,7-11H2,2-5H3.

What are the key properties of tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 381.42 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).