[4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate

C29H30F3N3O5 — CID 121468762

About [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate

[4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate (PubChem CID 121468762) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate
• PubChem CID: 121468762
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate
• SMILES: O=C(O)OC12CCC(CC(=O)N3CCc4c(n(Cc5cccc(OC(F)(F)F)c5)c5ncccc45)C3)(CC1)CC2
• InChI: InChI=1S/C29H30F3N3O5/c30-29(31,32)39-20-4-1-3-19(15-20)17-35-23-18-34(14-6-21(23)22-5-2-13-33-25(22)35)24(36)16-27-7-10-28(11-8-27,12-9-27)40-26(37)38/h1-5,13,15H,6-12,14,16-18H2,(H,37,38)
• InChIKey: NBAJQHPBNPNZPF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?

The IUPAC name of [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate (CID 121468762) is [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate.

What is the SMILES notation for [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?

The canonical SMILES for [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate is O=C(O)OC12CCC(CC(=O)N3CCc4c(n(Cc5cccc(OC(F)(F)F)c5)c5ncccc45)C3)(CC1)CC2.

What is the InChIKey of [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?

The InChIKey is NBAJQHPBNPNZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c30-29(31,32)39-20-4-1-3-19(15-20)17-35-23-18-34(14-6-21(23)22-5-2-13-33-25(22)35)24(36)16-27-7-10-28(11-8-27,12-9-27)40-26(37)38/h1-5,13,15H,6-12,14,16-18H2,(H,37,38).

What are the key properties of [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?

[4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate has a molecular weight of 557.57 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate is sourced from PubChem (CID 121468762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).