(1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C20H19BrFN5O3S — CID 170166069

About (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170166069) has the molecular formula C20H19BrFN5O3S and a molecular weight of 508.37 g/mol. Its IUPAC name is (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 170166069
• Molecular Formula: C20H19BrFN5O3S
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.04
• IUPAC Name: (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCSc1nc(N2C[C@H]3C[C@@H]2CN3C(=O)O)c2c3c(c(Br)c(F)c2n1)COC3CC#N
• InChI: InChI=1S/C20H19BrFN5O3S/c1-2-31-19-24-17-14(13-11(15(21)16(17)22)8-30-12(13)3-4-23)18(25-19)26-6-10-5-9(26)7-27(10)20(28)29/h9-10,12H,2-3,5-8H2,1H3,(H,28,29)/t9-,10-,12?/m1/s1
• InChIKey: VMSGFWAJHWPIMZ-UVTZGIPTSA-N
• XLogP: 4.07
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 170166069) is (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CCSc1nc(N2C[C@H]3C[C@@H]2CN3C(=O)O)c2c3c(c(Br)c(F)c2n1)COC3CC#N.

What is the InChIKey of (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is VMSGFWAJHWPIMZ-UVTZGIPTSA-N. The full InChI is InChI=1S/C20H19BrFN5O3S/c1-2-31-19-24-17-14(13-11(15(21)16(17)22)8-30-12(13)3-4-23)18(25-19)26-6-10-5-9(26)7-27(10)20(28)29/h9-10,12H,2-3,5-8H2,1H3,(H,28,29)/t9-,10-,12?/m1/s1.

What are the key properties of (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

(1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 508.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170166069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).