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

C17H18BrFN4OS — CID 169202506

IUPAC6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
SMILESCCSc1nc(N2C[C@H]3C[C@@H]2CN3)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C17H18BrFN4OS/c1-2-25-17-21-15-12(10-6-24-7-11(10)13(18)14(15)19)16(22-17)23-5-8-3-9(23)4-20-8/h8-9,20H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyKCBBBVFOTLAUMU-RKDXNWHRSA-N
MW425.33 g/mol
LogP3.22
Rot. Bonds3

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

6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline (PubChem CID 169202506) has the molecular formula C17H18BrFN4OS and a molecular weight of 425.33 g/mol. Its IUPAC name is 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline.

Molecular Properties

Compound Name6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
PubChem CID169202506
Molecular FormulaC17H18BrFN4OS
Molecular Weight425.33 g/mol
Exact Mass424.04
IUPAC Name6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
SMILESCCSc1nc(N2C[C@H]3C[C@@H]2CN3)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C17H18BrFN4OS/c1-2-25-17-21-15-12(10-6-24-7-11(10)13(18)14(15)19)16(22-17)23-5-8-3-9(23)4-20-8/h8-9,20H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyKCBBBVFOTLAUMU-RKDXNWHRSA-N
XLogP3.22
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
The IUPAC name of 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline (CID 169202506) is 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline.
What is the SMILES notation for 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
The canonical SMILES for 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline is CCSc1nc(N2C[C@H]3C[C@@H]2CN3)c2c3c(c(Br)c(F)c2n1)COC3.
What is the InChIKey of 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
The InChIKey is KCBBBVFOTLAUMU-RKDXNWHRSA-N. The full InChI is InChI=1S/C17H18BrFN4OS/c1-2-25-17-21-15-12(10-6-24-7-11(10)13(18)14(15)19)16(22-17)23-5-8-3-9(23)4-20-8/h8-9,20H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline has a molecular weight of 425.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline is sourced from PubChem (CID 169202506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).