tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate

C19H30F2N4O4 — CID 155728004

About tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate

tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate (PubChem CID 155728004) has the molecular formula C19H30F2N4O4 and a molecular weight of 416.47 g/mol. Its IUPAC name is tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate
• PubChem CID: 155728004
• Molecular Formula: C19H30F2N4O4
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.22
• IUPAC Name: tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate
• SMILES: CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCCC3.CNC(=O)OC
• InChI: InChI=1S/C16H23F2N3O2.C3H7NO2/c1-15(2,3)23-14(22)20-9-6-12-11(10-20)13-16(17,18)7-4-5-8-21(13)19-12;1-4-3(5)6-2/h4-10H2,1-3H3;1-2H3,(H,4,5)
• InChIKey: XNAJCFXCZCLNRO-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate?

The IUPAC name of tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate (CID 155728004) is tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate.

What is the SMILES notation for tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate?

The canonical SMILES for tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCCC3.CNC(=O)OC.

What is the InChIKey of tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate?

The InChIKey is XNAJCFXCZCLNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2.C3H7NO2/c1-15(2,3)23-14(22)20-9-6-12-11(10-20)13-16(17,18)7-4-5-8-21(13)19-12;1-4-3(5)6-2/h4-10H2,1-3H3;1-2H3,(H,4,5).

What are the key properties of tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate?

tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate has a molecular weight of 416.47 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate is sourced from PubChem (CID 155728004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).