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

C19H27FN2O2 — CID 22175317

IUPAC3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(F)cc12
InChIInChI=1S/C19H27FN2O2/c1-5-6-9-24-17-15-10-13(20)7-8-14(15)18(23)22(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12,21H2,1-4H3
InChIKeyQZCCZTLIDXLZCD-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.82
Rot. Bonds6

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

3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one (PubChem CID 22175317) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one
PubChem CID22175317
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(F)cc12
InChIInChI=1S/C19H27FN2O2/c1-5-6-9-24-17-15-10-13(20)7-8-14(15)18(23)22(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12,21H2,1-4H3
InChIKeyQZCCZTLIDXLZCD-UHFFFAOYSA-N
XLogP3.82
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one (CID 22175317) is 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one is CCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(F)cc12.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
The InChIKey is QZCCZTLIDXLZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-5-6-9-24-17-15-10-13(20)7-8-14(15)18(23)22(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12,21H2,1-4H3.
What are the key properties of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one?
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one has a molecular weight of 334.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one is sourced from PubChem (CID 22175317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).