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

C17H17BrClFN2O3S — CID 18000983

IUPAC10-(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
SMILESCl.O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H16BrFN2O3S.ClH/c18-10-6-9(3-4-11(10)19)15-16-13(7-20-8-14(16)22)21-12-2-1-5-25(23,24)17(12)15;/h3-4,6,15,20-21H,1-2,5,7-8H2;1H
InChIKeyXFGOCRGRCNYCEK-UHFFFAOYSA-N
MW463.76 g/mol
LogP2.54
Rot. Bonds1

About 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

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 (PubChem CID 18000983) has the molecular formula C17H17BrClFN2O3S and a molecular weight of 463.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID18000983
Molecular FormulaC17H17BrClFN2O3S
Molecular Weight463.76 g/mol
Exact Mass461.98
IUPAC Name10-(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
SMILESCl.O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H16BrFN2O3S.ClH/c18-10-6-9(3-4-11(10)19)15-16-13(7-20-8-14(16)22)21-12-2-1-5-25(23,24)17(12)15;/h3-4,6,15,20-21H,1-2,5,7-8H2;1H
InChIKeyXFGOCRGRCNYCEK-UHFFFAOYSA-N
XLogP2.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.76
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 10202753
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
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione;hydrochloride
CID 18000995
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 18000940
(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11271173
9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11486225
7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
CID 11165538
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-(1,2,3-benzothiadiazol-5-yl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 70035883
5-(3,4-dibromophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 10115075
(9S)-9-(2,1,3-benzothiadiazol-5-yl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11211016
4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 3244116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2.
What is the InChIKey of 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?
The InChIKey is XFGOCRGRCNYCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3S.ClH/c18-10-6-9(3-4-11(10)19)15-16-13(7-20-8-14(16)22)21-12-2-1-5-25(23,24)17(12)15;/h3-4,6,15,20-21H,1-2,5,7-8H2;1H.
What are the key properties of 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?
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 has a molecular weight of 463.76 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18000983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).