9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one

C16H14BrFN2OS — CID 91521264

IUPAC9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1SCCC1=N2
InChIInChI=1S/C16H14BrFN2OS/c17-9-5-8(1-2-10(9)18)14-15-12(6-19-7-13(15)21)20-11-3-4-22-16(11)14/h1-2,5,14,16,19H,3-4,6-7H2
InChIKeyCXUHIKQLWIOKOQ-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.06
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one

9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one (PubChem CID 91521264) has the molecular formula C16H14BrFN2OS and a molecular weight of 381.27 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
PubChem CID91521264
Molecular FormulaC16H14BrFN2OS
Molecular Weight381.27 g/mol
Exact Mass380.00
IUPAC Name9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1SCCC1=N2
InChIInChI=1S/C16H14BrFN2OS/c17-9-5-8(1-2-10(9)18)14-15-12(6-19-7-13(15)21)20-11-3-4-22-16(11)14/h1-2,5,14,16,19H,3-4,6-7H2
InChIKeyCXUHIKQLWIOKOQ-UHFFFAOYSA-N
XLogP3.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one (CID 91521264) is 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one is O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1SCCC1=N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one?
The InChIKey is CXUHIKQLWIOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2OS/c17-9-5-8(1-2-10(9)18)14-15-12(6-19-7-13(15)21)20-11-3-4-22-16(11)14/h1-2,5,14,16,19H,3-4,6-7H2.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one?
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one has a molecular weight of 381.27 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one is sourced from PubChem (CID 91521264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).