(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide

C26H29F2N3O4 — CID 129239306

IUPAC(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide
SMILESC=C[C@](C)(CCn1cc(F)c2cc(-c3ccc(CNCCOC)cc3F)ccc2c1=O)C(=O)NO
InChIInChI=1S/C26H29F2N3O4/c1-4-26(2,25(33)30-34)9-11-31-16-23(28)21-14-18(6-8-20(21)24(31)32)19-7-5-17(13-22(19)27)15-29-10-12-35-3/h4-8,13-14,16,29,34H,1,9-12,15H2,2-3H3,(H,30,33)/t26-/m1/s1
InChIKeyVSCHRGXXHLQMAE-AREMUKBSSA-N
MW485.53 g/mol
LogP3.77
Rot. Bonds11

About (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide

(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide (PubChem CID 129239306) has the molecular formula C26H29F2N3O4 and a molecular weight of 485.53 g/mol. Its IUPAC name is (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide.

Molecular Properties

Compound Name(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide
PubChem CID129239306
Molecular FormulaC26H29F2N3O4
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide
SMILESC=C[C@](C)(CCn1cc(F)c2cc(-c3ccc(CNCCOC)cc3F)ccc2c1=O)C(=O)NO
InChIInChI=1S/C26H29F2N3O4/c1-4-26(2,25(33)30-34)9-11-31-16-23(28)21-14-18(6-8-20(21)24(31)32)19-7-5-17(13-22(19)27)15-29-10-12-35-3/h4-8,13-14,16,29,34H,1,9-12,15H2,2-3H3,(H,30,33)/t26-/m1/s1
InChIKeyVSCHRGXXHLQMAE-AREMUKBSSA-N
XLogP3.77
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one
CID 129239226
(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 161050475
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
(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217685
4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 129239536
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158790807
2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide
CID 137359546
[[(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-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107689136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide?
The IUPAC name of (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) is (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide.
What is the SMILES notation for (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide?
The canonical SMILES for (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide is C=C[C@](C)(CCn1cc(F)c2cc(-c3ccc(CNCCOC)cc3F)ccc2c1=O)C(=O)NO.
What is the InChIKey of (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide?
The InChIKey is VSCHRGXXHLQMAE-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29F2N3O4/c1-4-26(2,25(33)30-34)9-11-31-16-23(28)21-14-18(6-8-20(21)24(31)32)19-7-5-17(13-22(19)27)15-29-10-12-35-3/h4-8,13-14,16,29,34H,1,9-12,15H2,2-3H3,(H,30,33)/t26-/m1/s1.
What are the key properties of (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide?
(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide has a molecular weight of 485.53 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide is sourced from PubChem (CID 129239306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).