7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline

C15H13BrFNOS — CID 122544675

IUPAC7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(c1ccc(F)cc1)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C15H13BrFNOS/c16-13-2-1-11-7-8-18(10-12(11)9-13)20(19)15-5-3-14(17)4-6-15/h1-6,9H,7-8,10H2
InChIKeyDENSDDMGSOKTDP-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.67
Rot. Bonds2

About 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline

7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline (PubChem CID 122544675) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline
PubChem CID122544675
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC Name7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(c1ccc(F)cc1)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C15H13BrFNOS/c16-13-2-1-11-7-8-18(10-12(11)9-13)20(19)15-5-3-14(17)4-6-15/h1-6,9H,7-8,10H2
InChIKeyDENSDDMGSOKTDP-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[(4-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 753515
2-[(2-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 863777
2-[(4-Bromophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 1105882
Cambridge id 5259116
CID 791409
2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 3706434
2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 3706431
1h-Isoindole,6-bromo-4-fluoro-2,3-dihydro-2-[(4-methylphenyl)sulfonyl]-
CID 18629321
1h-Isoindole,5-bromo-4-fluoro-2,3-dihydro-2-[(4-methylphenyl)sulfonyl]-
CID 19358311
1h-Isoindole,5-bromo-6-fluoro-2,3-dihydro-2-[(4-methylphenyl)sulfonyl]-
CID 19358337
4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,5-difluorobenzenesulfonamide
CID 21092146
4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide
CID 21092157
7-bromo-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 57516842

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline (CID 122544675) is 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline is O=S(c1ccc(F)cc1)N1CCc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DENSDDMGSOKTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c16-13-2-1-11-7-8-18(10-12(11)9-13)20(19)15-5-3-14(17)4-6-15/h1-6,9H,7-8,10H2.
What are the key properties of 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline?
7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 354.24 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 122544675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).