tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

C22H26BrFN4O3S — CID 169201966

About tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 169201966) has the molecular formula C22H26BrFN4O3S and a molecular weight of 525.44 g/mol. Its IUPAC name is tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
• PubChem CID: 169201966
• Molecular Formula: C22H26BrFN4O3S
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.09
• IUPAC Name: tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
• SMILES: CCSc1nc(N2C3CC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(Br)c(F)c2n1)COC3
• InChI: InChI=1S/C22H26BrFN4O3S/c1-5-32-20-25-18-15(13-9-30-10-14(13)16(23)17(18)24)19(26-20)28-11-6-12(28)8-27(7-11)21(29)31-22(2,3)4/h11-12H,5-10H2,1-4H3
• InChIKey: UKCUBLSHEYNZMJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?

The IUPAC name of tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (CID 169201966) is tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?

The canonical SMILES for tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is CCSc1nc(N2C3CC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(Br)c(F)c2n1)COC3.

What is the InChIKey of tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?

The InChIKey is UKCUBLSHEYNZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN4O3S/c1-5-32-20-25-18-15(13-9-30-10-14(13)16(23)17(18)24)19(26-20)28-11-6-12(28)8-27(7-11)21(29)31-22(2,3)4/h11-12H,5-10H2,1-4H3.

What are the key properties of tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?

tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 525.44 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 169201966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).