6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one

C18H23BrClNO2 — CID 22176113

IUPAC6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CC(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H23BrClNO2/c1-4-5-8-23-17-15-9-13(19)6-7-14(15)18(22)21(11-12(2)3)16(17)10-20/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyLBVWSFBLYKVPMV-UHFFFAOYSA-N
MW400.74 g/mol
LogP5.34
Rot. Bonds7

About 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one

6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one (PubChem CID 22176113) has the molecular formula C18H23BrClNO2 and a molecular weight of 400.74 g/mol. Its IUPAC name is 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one
PubChem CID22176113
Molecular FormulaC18H23BrClNO2
Molecular Weight400.74 g/mol
Exact Mass399.06
IUPAC Name6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CC(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H23BrClNO2/c1-4-5-8-23-17-15-9-13(19)6-7-14(15)18(22)21(11-12(2)3)16(17)10-20/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyLBVWSFBLYKVPMV-UHFFFAOYSA-N
XLogP5.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 55.34
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-butoxy-7-fluoro-3-chloromethyl-2-neopentyl-1(2H)-isoquinolinone
CID 22175995
4-butoxy-6-fluoro-3-chloromethyl-2-neopentyl-1(2H)-isoquinolinone
CID 22176410
7-Bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one
CID 178177246
6-Bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
CID 22175205
Ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate
CID 22175325
3-(Chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one
CID 22175356
6-Bromo-4-butoxy-2-cyclopropylmethyl-1-oxo-1,2-dihydro-3-isoquinolinecarboxylic acid
CID 22175746
2-[[6-Bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175782
Ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate
CID 22175807
6-Bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid
CID 22175833
Tert-butyl (6-bromo-4-butoxy-2-cyclopropylmethyl-1-oxo-1,2-dihydro-3-isoquinolinyl)methylcarbamate
CID 22175867
2-[[6-Bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175983

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one?
The IUPAC name of 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one (CID 22176113) is 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one.
What is the SMILES notation for 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one?
The canonical SMILES for 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one is CCCCOc1c(CCl)n(CC(C)C)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one?
The InChIKey is LBVWSFBLYKVPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClNO2/c1-4-5-8-23-17-15-9-13(19)6-7-14(15)18(22)21(11-12(2)3)16(17)10-20/h6-7,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one?
6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one has a molecular weight of 400.74 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one is sourced from PubChem (CID 22176113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).