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

C20H21BrFN3O3S — CID 170163894

IUPAC8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCSc1nc(C2C3CCC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C20H21BrFN3O3S/c1-2-29-19-23-17(13-9-3-4-10(13)6-25(5-9)20(26)27)14-11-7-28-8-12(11)15(21)16(22)18(14)24-19/h9-10,13H,2-8H2,1H3,(H,26,27)
InChIKeyGRCYHYOZYNPOKS-UHFFFAOYSA-N
MW482.38 g/mol
LogP4.78
Rot. Bonds3

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

8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 170163894) has the molecular formula C20H21BrFN3O3S and a molecular weight of 482.38 g/mol. Its IUPAC name is 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID170163894
Molecular FormulaC20H21BrFN3O3S
Molecular Weight482.38 g/mol
Exact Mass481.05
IUPAC Name8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCSc1nc(C2C3CCC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C20H21BrFN3O3S/c1-2-29-19-23-17(13-9-3-4-10(13)6-25(5-9)20(26)27)14-11-7-28-8-12(11)15(21)16(22)18(14)24-19/h9-10,13H,2-8H2,1H3,(H,26,27)
InChIKeyGRCYHYOZYNPOKS-UHFFFAOYSA-N
XLogP4.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 170163894) is 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid is CCSc1nc(C2C3CCC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3.
What is the InChIKey of 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is GRCYHYOZYNPOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O3S/c1-2-29-19-23-17(13-9-3-4-10(13)6-25(5-9)20(26)27)14-11-7-28-8-12(11)15(21)16(22)18(14)24-19/h9-10,13H,2-8H2,1H3,(H,26,27).
What are the key properties of 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 482.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 170163894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).