3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate

C26H31BrFN3O5S — CID 169202070

About 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate

3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate (PubChem CID 169202070) has the molecular formula C26H31BrFN3O5S and a molecular weight of 596.52 g/mol. Its IUPAC name is 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate
• PubChem CID: 169202070
• Molecular Formula: C26H31BrFN3O5S
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.12
• IUPAC Name: 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate
• SMILES: CCSc1nc(C2(C(=O)OC)C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(Br)c(F)c2n1)COC3
• InChI: InChI=1S/C26H31BrFN3O5S/c1-6-37-23-29-20-17(15-11-35-12-16(15)18(27)19(20)28)21(30-23)26(22(32)34-5)13-7-8-14(26)10-31(9-13)24(33)36-25(2,3)4/h13-14H,6-12H2,1-5H3
• InChIKey: AKUWUYQZZFRMMJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate (CID 169202070) is 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate is CCSc1nc(C2(C(=O)OC)C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(Br)c(F)c2n1)COC3.

What is the InChIKey of 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate?

The InChIKey is AKUWUYQZZFRMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFN3O5S/c1-6-37-23-29-20-17(15-11-35-12-16(15)18(27)19(20)28)21(30-23)26(22(32)34-5)13-7-8-14(26)10-31(9-13)24(33)36-25(2,3)4/h13-14H,6-12H2,1-5H3.

What are the key properties of 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate?

3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate has a molecular weight of 596.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 8-O-methyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3,8-dicarboxylate is sourced from PubChem (CID 169202070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).