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

C18H18BrFN4O3S — CID 174188319

IUPAC(1R,4R)-5-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCSc1nc(N2C[C@H]3C[C@@H]2CN3C(=O)O)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C18H18BrFN4O3S/c1-2-28-17-21-15-12(10-6-27-7-11(10)13(19)14(15)20)16(22-17)23-4-9-3-8(23)5-24(9)18(25)26/h8-9H,2-7H2,1H3,(H,25,26)/t8-,9-/m1/s1
InChIKeyOAWHCZUCJQSYTA-RKDXNWHRSA-N
MW469.34 g/mol
LogP3.61
Rot. Bonds3

About (1R,4R)-5-(6-bromo-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-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 174188319) has the molecular formula C18H18BrFN4O3S and a molecular weight of 469.34 g/mol. Its IUPAC name is (1R,4R)-5-(6-bromo-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-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID174188319
Molecular FormulaC18H18BrFN4O3S
Molecular Weight469.34 g/mol
Exact Mass468.03
IUPAC Name(1R,4R)-5-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCSc1nc(N2C[C@H]3C[C@@H]2CN3C(=O)O)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C18H18BrFN4O3S/c1-2-28-17-21-15-12(10-6-27-7-11(10)13(19)14(15)20)16(22-17)23-4-9-3-8(23)5-24(9)18(25)26/h8-9H,2-7H2,1H3,(H,25,26)/t8-,9-/m1/s1
InChIKeyOAWHCZUCJQSYTA-RKDXNWHRSA-N
XLogP3.61
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(6-bromo-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-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 174188319) is (1R,4R)-5-(6-bromo-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-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-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)COC3.
What is the InChIKey of (1R,4R)-5-(6-bromo-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 OAWHCZUCJQSYTA-RKDXNWHRSA-N. The full InChI is InChI=1S/C18H18BrFN4O3S/c1-2-28-17-21-15-12(10-6-27-7-11(10)13(19)14(15)20)16(22-17)23-4-9-3-8(23)5-24(9)18(25)26/h8-9H,2-7H2,1H3,(H,25,26)/t8-,9-/m1/s1.
What are the key properties of (1R,4R)-5-(6-bromo-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-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 469.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(6-bromo-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 174188319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).