(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione

C17H13BrFNO3 — CID 10156478

IUPAC(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
SMILESO=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C17H13BrFNO3/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)21)20-12-7-23-17(22)16(12)14/h4-6,14,20H,1-3,7H2/t14-/m1/s1
InChIKeyVSNYATFTQYFMOY-CQSZACIVSA-N
MW378.20 g/mol
LogP3.09
Rot. Bonds1

About (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione

(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione (PubChem CID 10156478) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione.

Molecular Properties

Compound Name(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
PubChem CID10156478
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
SMILESO=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C17H13BrFNO3/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)21)20-12-7-23-17(22)16(12)14/h4-6,14,20H,1-3,7H2/t14-/m1/s1
InChIKeyVSNYATFTQYFMOY-CQSZACIVSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
The IUPAC name of (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione (CID 10156478) is (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione.
What is the SMILES notation for (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
The canonical SMILES for (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione is O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COC1=O)N2.
What is the InChIKey of (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
The InChIKey is VSNYATFTQYFMOY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13BrFNO3/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)21)20-12-7-23-17(22)16(12)14/h4-6,14,20H,1-3,7H2/t14-/m1/s1.
What are the key properties of (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione has a molecular weight of 378.20 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 10156478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).