N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide

C25H20FN5O2 — CID 130330053

IUPACN'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide
SMILESC=N/C=N\N(C)c1ccc(CN2Cc3cccc(Oc4c(F)cccc4C#N)c3C2=O)cc1
InChIInChI=1S/C25H20FN5O2/c1-28-16-29-30(2)20-11-9-17(10-12-20)14-31-15-19-6-4-8-22(23(19)25(31)32)33-24-18(13-27)5-3-7-21(24)26/h3-12,16H,1,14-15H2,2H3/b29-16-
InChIKeyJURJWWOWNZMGME-MWLSYYOVSA-N
MW441.47 g/mol
LogP4.73
Rot. Bonds7

About N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide

N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide (PubChem CID 130330053) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide
PubChem CID130330053
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC NameN'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide
SMILESC=N/C=N\N(C)c1ccc(CN2Cc3cccc(Oc4c(F)cccc4C#N)c3C2=O)cc1
InChIInChI=1S/C25H20FN5O2/c1-28-16-29-30(2)20-11-9-17(10-12-20)14-31-15-19-6-4-8-22(23(19)25(31)32)33-24-18(13-27)5-3-7-21(24)26/h3-12,16H,1,14-15H2,2H3/b29-16-
InChIKeyJURJWWOWNZMGME-MWLSYYOVSA-N
XLogP4.73
TPSA81.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride
CID 118377085
2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile
CID 118377240
3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118376995
3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118377166
3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 90166379
2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane
CID 90802356
2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one
CID 90167047
7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 25197263
4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377222
2-ethoxy-3-fluorobenzonitrile
CID 90422615
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
CID 169261201

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
The IUPAC name of N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide (CID 130330053) is N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide is C=N/C=N\N(C)c1ccc(CN2Cc3cccc(Oc4c(F)cccc4C#N)c3C2=O)cc1.
What is the InChIKey of N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
The InChIKey is JURJWWOWNZMGME-MWLSYYOVSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-28-16-29-30(2)20-11-9-17(10-12-20)14-31-15-19-6-4-8-22(23(19)25(31)32)33-24-18(13-27)5-3-7-21(24)26/h3-12,16H,1,14-15H2,2H3/b29-16-.
What are the key properties of N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide has a molecular weight of 441.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide is sourced from PubChem (CID 130330053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).