8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C19H20BrFN4O5S — CID 170165969

About 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 170165969) has the molecular formula C19H20BrFN4O5S and a molecular weight of 515.36 g/mol. Its IUPAC name is 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 170165969
• Molecular Formula: C19H20BrFN4O5S
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.03
• IUPAC Name: 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: CCS(=O)(=O)c1nc(N2C3CCC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3
• InChI: InChI=1S/C19H20BrFN4O5S/c1-2-31(28,29)18-22-16-13(11-7-30-8-12(11)14(20)15(16)21)17(23-18)25-9-3-4-10(25)6-24(5-9)19(26)27/h9-10H,2-8H2,1H3,(H,26,27)
• InChIKey: DYTRMBIXIGOAPG-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 170165969) is 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is CCS(=O)(=O)c1nc(N2C3CCC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3.

What is the InChIKey of 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is DYTRMBIXIGOAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O5S/c1-2-31(28,29)18-22-16-13(11-7-30-8-12(11)14(20)15(16)21)17(23-18)25-9-3-4-10(25)6-24(5-9)19(26)27/h9-10H,2-8H2,1H3,(H,26,27).

What are the key properties of 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 515.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 170165969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).