tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H22BrF7N4O3 — CID 168990794

About tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168990794) has the molecular formula C22H22BrF7N4O3 and a molecular weight of 603.33 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 168990794
• Molecular Formula: C22H22BrF7N4O3
• Molecular Weight: 603.33 g/mol
• Exact Mass: 602.08
• IUPAC Name: tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC(F)(F)F)nc3c(F)c(Br)c(C(F)(F)F)cc13)C2
• InChI: InChI=1S/C22H22BrF7N4O3/c1-20(2,3)37-19(35)34-10-4-5-11(34)8-33(7-10)17-12-6-13(22(28,29)30)14(23)15(24)16(12)31-18(32-17)36-9-21(25,26)27/h6,10-11H,4-5,7-9H2,1-3H3/t10-,11+
• InChIKey: UJINSAIMZGOXHV-PHIMTYICSA-N
• XLogP: 6.08
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.33
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168990794) is tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC(F)(F)F)nc3c(F)c(Br)c(C(F)(F)F)cc13)C2.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UJINSAIMZGOXHV-PHIMTYICSA-N. The full InChI is InChI=1S/C22H22BrF7N4O3/c1-20(2,3)37-19(35)34-10-4-5-11(34)8-33(7-10)17-12-6-13(22(28,29)30)14(23)15(24)16(12)31-18(32-17)36-9-21(25,26)27/h6,10-11H,4-5,7-9H2,1-3H3/t10-,11+.

What are the key properties of tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 603.33 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168990794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).