5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione

C17H14BrFN2O2S — CID 18000940

IUPAC5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2
InChIInChI=1S/C17H14BrFN2O2S/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-5-13(16)22)21-12-6-24-7-14(23)17(12)15/h1-3,15,20-21H,4-7H2
InChIKeyYMHXARJHKGJEKS-UHFFFAOYSA-N
MW409.28 g/mol
LogP2.27
Rot. Bonds1

About 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione

5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione (PubChem CID 18000940) has the molecular formula C17H14BrFN2O2S and a molecular weight of 409.28 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
PubChem CID18000940
Molecular FormulaC17H14BrFN2O2S
Molecular Weight409.28 g/mol
Exact Mass407.99
IUPAC Name5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2
InChIInChI=1S/C17H14BrFN2O2S/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-5-13(16)22)21-12-6-24-7-14(23)17(12)15/h1-3,15,20-21H,4-7H2
InChIKeyYMHXARJHKGJEKS-UHFFFAOYSA-N
XLogP2.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18000955
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione;hydrochloride
CID 18000995
8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
CID 18000986
10-(3-bromo-4-fluorophenyl)-1,1-dioxo-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one;hydrochloride
CID 18000983
5-(3,4-dibromophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 10115075
8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 18187108
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione
CID 11443035
4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
CID 141019428
4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
CID 10109250
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18001004

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione (CID 18000940) is 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione is O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione?
The InChIKey is YMHXARJHKGJEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-5-13(16)22)21-12-6-24-7-14(23)17(12)15/h1-3,15,20-21H,4-7H2.
What are the key properties of 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione?
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione has a molecular weight of 409.28 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione is sourced from PubChem (CID 18000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).