2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one

C16H11BrFN3OS — CID 166093942

IUPAC2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one
SMILESCc1cc2cc3c(cc2c(=O)[nH]1)CN(S)c1nc(F)c(Br)cc1-3
InChIInChI=1S/C16H11BrFN3OS/c1-7-2-8-3-10-9(4-11(8)16(22)19-7)6-21(23)15-12(10)5-13(17)14(18)20-15/h2-5,23H,6H2,1H3,(H,19,22)
InChIKeyBWAPQUKTLYTSNE-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.96
Rot. Bonds

About 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one

2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one (PubChem CID 166093942) has the molecular formula C16H11BrFN3OS and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one.

Molecular Properties

Compound Name2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one
PubChem CID166093942
Molecular FormulaC16H11BrFN3OS
Molecular Weight392.25 g/mol
Exact Mass390.98
IUPAC Name2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one
SMILESCc1cc2cc3c(cc2c(=O)[nH]1)CN(S)c1nc(F)c(Br)cc1-3
InChIInChI=1S/C16H11BrFN3OS/c1-7-2-8-3-10-9(4-11(8)16(22)19-7)6-21(23)15-12(10)5-13(17)14(18)20-15/h2-5,23H,6H2,1H3,(H,19,22)
InChIKeyBWAPQUKTLYTSNE-UHFFFAOYSA-N
XLogP3.96
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one with MolForge

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Launch Full Analysis

Related Compounds

6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one
CID 166094580
7-fluoro-3-methyl-6-(trifluoromethyl)-2H-isoquinolin-1-one
CID 140679028
6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-8-fluoro-3-methyl-2H-isoquinolin-1-one
CID 166094016
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167888425
3-bromo-1,5-dimethyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 155803961
8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one
CID 169155348
6-fluoro-3,5-dimethyl-2H-isoquinolin-1-one
CID 114517589
ethane;2-methyl-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
CID 142217588
1-(3-fluorophenyl)-6-methyl-5H-pyrazolo[4,5-c]pyridin-4-one
CID 155545562
5-bromo-6,7-difluoro-2-methyl-1H-indole
CID 118989892

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
The IUPAC name of 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one (CID 166093942) is 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one.
What is the SMILES notation for 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
The canonical SMILES for 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one is Cc1cc2cc3c(cc2c(=O)[nH]1)CN(S)c1nc(F)c(Br)cc1-3.
What is the InChIKey of 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
The InChIKey is BWAPQUKTLYTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3OS/c1-7-2-8-3-10-9(4-11(8)16(22)19-7)6-21(23)15-12(10)5-13(17)14(18)20-15/h2-5,23H,6H2,1H3,(H,19,22).
What are the key properties of 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one has a molecular weight of 392.25 g/mol, XLogP of 3.96, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-10-methyl-5-sulfanyl-6,9-dihydroisoquinolino[7,6-c][1,8]naphthyridin-8-one is sourced from PubChem (CID 166093942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).