6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one

C13H13BrFNO2 — CID 178029064

IUPAC6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCCCO)cc2cc(Br)c(F)cc12
InChIInChI=1S/C13H13BrFNO2/c14-11-6-8-5-9(3-1-2-4-17)16-13(18)10(8)7-12(11)15/h5-7,17H,1-4H2,(H,16,18)
InChIKeyUZTXADCSOBHRFF-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.74
Rot. Bonds4

About 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one

6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one (PubChem CID 178029064) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one
PubChem CID178029064
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCCCO)cc2cc(Br)c(F)cc12
InChIInChI=1S/C13H13BrFNO2/c14-11-6-8-5-9(3-1-2-4-17)16-13(18)10(8)7-12(11)15/h5-7,17H,1-4H2,(H,16,18)
InChIKeyUZTXADCSOBHRFF-UHFFFAOYSA-N
XLogP2.74
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Bromo-3-methyl-1,2-dihydroisoquinolin-1-one
CID 57551814
6-Bromo-3-(trifluoromethyl)-1,2-dihydroisoquinolin-1-one
CID 154827808
7-Bromo-3-methyl-1,2-dihydroisoquinolin-1-one
CID 84700526
6-bromo-5-fluoro-3-methyl-2H-isoquinolin-1-one
CID 162410584
N-(6-bromo-3,4-dihydronaphthalen-2-yl)benzamide
CID 10359124
4-bromo-N-tert-butyl-3-fluoro-2-(2-hydroxyethyl)benzamide
CID 71271593
4-Bromo-N-tert-butyl-3-fluoro-2-[(2R)-2-hydroxypropyl]benzamide
CID 86727036
3-(4-bromo-phenyl)-7-fluoro-2H-isoquinolin-1-one
CID 90039988
3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one
CID 90203229
6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one
CID 141123111
7-Bromo-3-(trifluoromethyl)-1,2-dihydroisoquinolin-1-one
CID 145875901
6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one
CID 166092288

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one (CID 178029064) is 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one is O=c1[nH]c(CCCCO)cc2cc(Br)c(F)cc12.
What is the InChIKey of 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one?
The InChIKey is UZTXADCSOBHRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c14-11-6-8-5-9(3-1-2-4-17)16-13(18)10(8)7-12(11)15/h5-7,17H,1-4H2,(H,16,18).
What are the key properties of 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one?
6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one has a molecular weight of 314.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-3-(4-hydroxybutyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 178029064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).