3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile

C24H26BBrF4N4O3 — CID 168976385

About 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile

3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile (PubChem CID 168976385) has the molecular formula C24H26BBrF4N4O3 and a molecular weight of 585.21 g/mol. Its IUPAC name is 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile
• PubChem CID: 168976385
• Molecular Formula: C24H26BBrF4N4O3
• Molecular Weight: 585.21 g/mol
• Exact Mass: 584.12
• IUPAC Name: 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile
• SMILES: CCOC1CN2CCCC2(COc2nc(OC3CCB(C#N)C3)c3cc(C(F)(F)F)c(Br)c(F)c3n2)C1
• InChI: InChI=1S/C24H26BBrF4N4O3/c1-2-35-15-9-23(5-3-7-34(23)11-15)12-36-22-32-20-16(8-17(24(28,29)30)18(26)19(20)27)21(33-22)37-14-4-6-25(10-14)13-31/h8,14-15H,2-7,9-12H2,1H3
• InChIKey: FSXVDBRLZFKJBX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.21
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile?

The IUPAC name of 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile (CID 168976385) is 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile.

What is the SMILES notation for 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile?

The canonical SMILES for 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile is CCOC1CN2CCCC2(COc2nc(OC3CCB(C#N)C3)c3cc(C(F)(F)F)c(Br)c(F)c3n2)C1.

What is the InChIKey of 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile?

The InChIKey is FSXVDBRLZFKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BBrF4N4O3/c1-2-35-15-9-23(5-3-7-34(23)11-15)12-36-22-32-20-16(8-17(24(28,29)30)18(26)19(20)27)21(33-22)37-14-4-6-25(10-14)13-31/h8,14-15H,2-7,9-12H2,1H3.

What are the key properties of 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile?

3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile has a molecular weight of 585.21 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile is sourced from PubChem (CID 168976385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).