4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one

C19H25ClFNO2 — CID 22176410

IUPAC4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccc(F)cc12
InChIInChI=1S/C19H25ClFNO2/c1-5-6-9-24-17-15-10-13(21)7-8-14(15)18(23)22(16(17)11-20)12-19(2,3)4/h7-8,10H,5-6,9,11-12H2,1-4H3
InChIKeyZJNWKASMYOLIJS-UHFFFAOYSA-N
MW353.87 g/mol
LogP5.10
Rot. Bonds6

About 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one

4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one (PubChem CID 22176410) has the molecular formula C19H25ClFNO2 and a molecular weight of 353.87 g/mol. Its IUPAC name is 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one
PubChem CID22176410
Molecular FormulaC19H25ClFNO2
Molecular Weight353.87 g/mol
Exact Mass353.16
IUPAC Name4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccc(F)cc12
InChIInChI=1S/C19H25ClFNO2/c1-5-6-9-24-17-15-10-13(21)7-8-14(15)18(23)22(16(17)11-20)12-19(2,3)4/h7-8,10H,5-6,9,11-12H2,1-4H3
InChIKeyZJNWKASMYOLIJS-UHFFFAOYSA-N
XLogP5.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.87
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-((3-chloro-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050379
[2-(Diethylcarbamoyl)phenyl]methyl 4-fluorobenzoate
CID 134957916
[3-(4-Fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate
CID 19778165
3-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-N,N-dimethylbenzamide
CID 21035310
4-{[3-chloro-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]methyl}benzamide
CID 22050085
2-{(4-butoxy-6-fluoro-2-neopentyl-1-oxo-1,2-dihydro-3-isoquinolinyl)methyl}-1H-isoindole-1,3(2H)-dione
CID 22175297
Ethyl 4-butoxy-6-fluoro-2-isobutyl-1-oxo-1,2-dihydro-3-isoquinolinecarboxylate
CID 22175312
3-(Aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one
CID 22175317
4-Butoxy-7-fluoro-2-neopentyl-1-oxo-1,2-dihydro-3-isoquinolinecarboxylate
CID 22175340
4-Butoxy-7-fluoro-2-neopentyl-1-oxo-1,2-dihydro-3-isoquinolinecarboxylic acid
CID 22175341
4-Butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinoline-3-carboxylic acid
CID 22175518
4-Butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one
CID 22175678

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
The IUPAC name of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one (CID 22176410) is 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one.
What is the SMILES notation for 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
The canonical SMILES for 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one is CCCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccc(F)cc12.
What is the InChIKey of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
The InChIKey is ZJNWKASMYOLIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO2/c1-5-6-9-24-17-15-10-13(21)7-8-14(15)18(23)22(16(17)11-20)12-19(2,3)4/h7-8,10H,5-6,9,11-12H2,1-4H3.
What are the key properties of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one has a molecular weight of 353.87 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one is sourced from PubChem (CID 22176410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).