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-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione
CID 174340900
6-methoxy-3-pentyl-2H-isoquinolin-1-one
CID 67872483
6-bromo-5-fluoro-1,2-dihydroindazol-3-one
CID 122617178
14-(5-methoxy-1H-indol-2-yl)tetradecan-1-ol
CID 23073452
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 114589044
methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate
CID 159372045
3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029361
3-(6-chloro-1H-indol-2-yl)propan-1-ol
CID 119085344
6-bromo-7-fluoro-2-(4-oxopentyl)isoquinolin-1-one
CID 169118545
13-(5-hydroxypentyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 69115719
N-(4-bromo-2,5-difluorophenyl)-4-hydroxybutane-1-sulfonamide
CID 114135993

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).