10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one

C17H16BrFN2OS — CID 90766230

IUPAC10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1SCCCC1=N2
InChIInChI=1S/C17H16BrFN2OS/c18-10-6-9(3-4-11(10)19)15-16-13(7-20-8-14(16)22)21-12-2-1-5-23-17(12)15/h3-4,6,15,17,20H,1-2,5,7-8H2
InChIKeyAEZKKFUAOWAFKG-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.45
Rot. Bonds1

About 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one

10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one (PubChem CID 90766230) has the molecular formula C17H16BrFN2OS and a molecular weight of 395.30 g/mol. Its IUPAC name is 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one.

Molecular Properties

Compound Name10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
PubChem CID90766230
Molecular FormulaC17H16BrFN2OS
Molecular Weight395.30 g/mol
Exact Mass394.02
IUPAC Name10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1SCCCC1=N2
InChIInChI=1S/C17H16BrFN2OS/c18-10-6-9(3-4-11(10)19)15-16-13(7-20-8-14(16)22)21-12-2-1-5-23-17(12)15/h3-4,6,15,17,20H,1-2,5,7-8H2
InChIKeyAEZKKFUAOWAFKG-UHFFFAOYSA-N
XLogP3.45
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one with MolForge

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Related Compounds

9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57005881
9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 54081931
7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
CID 54092795
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
CID 91159188
9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57094624
8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 57276296
8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
CID 57262887
9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57197751
5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
CID 57039057
(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 91023090
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 18000940

Frequently Asked Questions

What is the IUPAC name of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one?
The IUPAC name of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one (CID 90766230) is 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one.
What is the SMILES notation for 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one?
The canonical SMILES for 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one is O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1SCCCC1=N2.
What is the InChIKey of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one?
The InChIKey is AEZKKFUAOWAFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2OS/c18-10-6-9(3-4-11(10)19)15-16-13(7-20-8-14(16)22)21-12-2-1-5-23-17(12)15/h3-4,6,15,17,20H,1-2,5,7-8H2.
What are the key properties of 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one?
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one has a molecular weight of 395.30 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one is sourced from PubChem (CID 90766230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).