3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one

C19H27FN2O2 — CID 22175737

IUPAC3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2cc(F)ccc12
InChIInChI=1S/C19H27FN2O2/c1-5-6-9-24-17-14-8-7-13(20)10-15(14)18(23)22(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12,21H2,1-4H3
InChIKeyIKGLVMWVDWPTAO-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.82
Rot. Bonds6

About 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one

3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one (PubChem CID 22175737) 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)-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one
PubChem CID22175737
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2cc(F)ccc12
InChIInChI=1S/C19H27FN2O2/c1-5-6-9-24-17-14-8-7-13(20)10-15(14)18(23)22(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12,21H2,1-4H3
InChIKeyIKGLVMWVDWPTAO-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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Related Compounds

3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one;hydrochloride
CID 22175316
3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
CID 22176373
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
CID 22175348
2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
CID 22176362
(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175264
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate
CID 90776712
ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate
CID 22175574
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 86592068
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride
CID 22176080
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride
CID 139967437
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride
CID 22175222
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175856

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one (CID 22175737) is 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one is CCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2cc(F)ccc12.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one?
The InChIKey is IKGLVMWVDWPTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-5-6-9-24-17-14-8-7-13(20)10-15(14)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)-7-fluoroisoquinolin-1-one?
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-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)-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 22175737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).