4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one

C19H26FNO3 — CID 22175702

IUPAC4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one
SMILESCCCCOc1c(CO)n(CC(C)(C)C)c(=O)c2cc(F)ccc12
InChIInChI=1S/C19H26FNO3/c1-5-6-9-24-17-14-8-7-13(20)10-15(14)18(23)21(16(17)11-22)12-19(2,3)4/h7-8,10,22H,5-6,9,11-12H2,1-4H3
InChIKeyRJUIFELSJLMHGM-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.86
Rot. Bonds6

About 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one

4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one (PubChem CID 22175702) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one
PubChem CID22175702
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one
SMILESCCCCOc1c(CO)n(CC(C)(C)C)c(=O)c2cc(F)ccc12
InChIInChI=1S/C19H26FNO3/c1-5-6-9-24-17-14-8-7-13(20)10-15(14)18(23)21(16(17)11-22)12-19(2,3)4/h7-8,10,22H,5-6,9,11-12H2,1-4H3
InChIKeyRJUIFELSJLMHGM-UHFFFAOYSA-N
XLogP3.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tilisolol
CID 5474
(+/-)-4-(3-Tert-butylamino-2-hydroxypropoxy)-2-methyl-1(2H)-isoquinolinehydrochloride
CID 44155
Tilisolol Hydrochloride
CID 5284465
Isoindolinone scaffold, 53
CID 16090405
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(methoxymethyl)benzamide
CID 71982880
4-fluoro-2-(1-hydroxyethyl)-N,N-di(propan-2-yl)benzamide
CID 134962579
4-fluoro-2-[(1S)-1-hydroxyethyl]-N,N-di(propan-2-yl)benzamide
CID 134970109
Methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 54684295
[2-(Diethylcarbamoyl)phenyl]methyl 4-fluorobenzoate
CID 134957916
(3-Hydroxypiperidin-1-yl)-[2-(methoxymethyl)phenyl]methanone
CID 43419645
(3-Fluoro-2-methylphenyl)-(2-phenylmorpholin-4-yl)methanone
CID 46100439
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-2-(methoxymethyl)benzamide
CID 51126499

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one?
The IUPAC name of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one (CID 22175702) is 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one.
What is the SMILES notation for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one?
The canonical SMILES for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one is CCCCOc1c(CO)n(CC(C)(C)C)c(=O)c2cc(F)ccc12.
What is the InChIKey of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one?
The InChIKey is RJUIFELSJLMHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-5-6-9-24-17-14-8-7-13(20)10-15(14)18(23)21(16(17)11-22)12-19(2,3)4/h7-8,10,22H,5-6,9,11-12H2,1-4H3.
What are the key properties of 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one?
4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one has a molecular weight of 335.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-3-(hydroxymethyl)isoquinolin-1-one is sourced from PubChem (CID 22175702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).