2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one

C25H30F2N2O2 — CID 129239226

IUPAC2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one
SMILESCOCCNCc1ccc(-c2ccc3c(=O)n(CCC(C)(C)C)cc(F)c3c2)c(F)c1
InChIInChI=1S/C25H30F2N2O2/c1-25(2,3)9-11-29-16-23(27)21-14-18(6-8-20(21)24(29)30)19-7-5-17(13-22(19)26)15-28-10-12-31-4/h5-8,13-14,16,28H,9-12,15H2,1-4H3
InChIKeyYZBGMZHNTZDVQO-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.12
Rot. Bonds8

About 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one

2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one (PubChem CID 129239226) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one
PubChem CID129239226
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one
SMILESCOCCNCc1ccc(-c2ccc3c(=O)n(CCC(C)(C)C)cc(F)c3c2)c(F)c1
InChIInChI=1S/C25H30F2N2O2/c1-25(2,3)9-11-29-16-23(27)21-14-18(6-8-20(21)24(29)30)19-7-5-17(13-22(19)26)15-28-10-12-31-4/h5-8,13-14,16,28H,9-12,15H2,1-4H3
InChIKeyYZBGMZHNTZDVQO-UHFFFAOYSA-N
XLogP5.12
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.12
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

(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 161050475
(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide
CID 129239306
4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137359551
(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217781
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
CID 163752834
(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217685
N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66401868
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107689136
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158790807
N-[[1-(3,3-dimethylbutyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62729779

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one (CID 129239226) is 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one is COCCNCc1ccc(-c2ccc3c(=O)n(CCC(C)(C)C)cc(F)c3c2)c(F)c1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one?
The InChIKey is YZBGMZHNTZDVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-25(2,3)9-11-29-16-23(27)21-14-18(6-8-20(21)24(29)30)19-7-5-17(13-22(19)26)15-28-10-12-31-4/h5-8,13-14,16,28H,9-12,15H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one?
2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one has a molecular weight of 428.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 129239226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).