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

C24H29BrFN3O3S — CID 169202091

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

tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169202091) has the molecular formula C24H29BrFN3O3S and a molecular weight of 538.48 g/mol. Its IUPAC name is tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 169202091
• Molecular Formula: C24H29BrFN3O3S
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.11
• IUPAC Name: tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CCSc1nc(C2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(Br)c(F)c2n1)COC3
• InChI: InChI=1S/C24H29BrFN3O3S/c1-5-33-22-27-20(17-14-10-31-11-15(14)18(25)19(26)21(17)28-22)16-12-6-7-13(16)9-29(8-12)23(30)32-24(2,3)4/h12-13,16H,5-11H2,1-4H3
• InChIKey: APEBLVKUYUVGAQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 169202091) is tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate.

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

The canonical SMILES for tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate is CCSc1nc(C2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(Br)c(F)c2n1)COC3.

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

The InChIKey is APEBLVKUYUVGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFN3O3S/c1-5-33-22-27-20(17-14-10-31-11-15(14)18(25)19(26)21(17)28-22)16-12-6-7-13(16)9-29(8-12)23(30)32-24(2,3)4/h12-13,16H,5-11H2,1-4H3.

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

tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 538.48 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 169202091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).