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

C20H22BBrFN5O2S — CID 170689554

IUPAC[(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILES[C-]#[N+]CC1OCc2c(Br)c(F)c3nc(SCC)nc(N4C[C@H]5C[C@@H]4CN5B(C)O)c3c21
InChIInChI=1S/C20H22BBrFN5O2S/c1-4-31-20-25-18-15(14-12(16(22)17(18)23)9-30-13(14)6-24-3)19(26-20)27-7-11-5-10(27)8-28(11)21(2)29/h10-11,13,29H,4-9H2,1-2H3/t10-,11-,13?/m1/s1
InChIKeyJQOWVNKVPPCLNQ-KKPNGEORSA-N
MW506.21 g/mol
LogP3.51
Rot. Bonds5

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

[(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid (PubChem CID 170689554) has the molecular formula C20H22BBrFN5O2S and a molecular weight of 506.21 g/mol. Its IUPAC name is [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
PubChem CID170689554
Molecular FormulaC20H22BBrFN5O2S
Molecular Weight506.21 g/mol
Exact Mass505.08
IUPAC Name[(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILES[C-]#[N+]CC1OCc2c(Br)c(F)c3nc(SCC)nc(N4C[C@H]5C[C@@H]4CN5B(C)O)c3c21
InChIInChI=1S/C20H22BBrFN5O2S/c1-4-31-20-25-18-15(14-12(16(22)17(18)23)9-30-13(14)6-24-3)19(26-20)27-7-11-5-10(27)8-28(11)21(2)29/h10-11,13,29H,4-9H2,1-2H3/t10-,11-,13?/m1/s1
InChIKeyJQOWVNKVPPCLNQ-KKPNGEORSA-N
XLogP3.51
TPSA66.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The IUPAC name of [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid (CID 170689554) is [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid.
What is the SMILES notation for [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The canonical SMILES for [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid is [C-]#[N+]CC1OCc2c(Br)c(F)c3nc(SCC)nc(N4C[C@H]5C[C@@H]4CN5B(C)O)c3c21.
What is the InChIKey of [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The InChIKey is JQOWVNKVPPCLNQ-KKPNGEORSA-N. The full InChI is InChI=1S/C20H22BBrFN5O2S/c1-4-31-20-25-18-15(14-12(16(22)17(18)23)9-30-13(14)6-24-3)19(26-20)27-7-11-5-10(27)8-28(11)21(2)29/h10-11,13,29H,4-9H2,1-2H3/t10-,11-,13?/m1/s1.
What are the key properties of [(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
[(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid has a molecular weight of 506.21 g/mol, XLogP of 3.51, 5 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-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid is sourced from PubChem (CID 170689554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).