2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one

C23H27FN4O3 — CID 131992812

IUPAC2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one
SMILESCN(N)/C=C(\N)c1ccc(CN2Cc3cccc(OCC4CCCO4)c3C2=O)c(F)c1
InChIInChI=1S/C23H27FN4O3/c1-27(26)13-20(25)15-7-8-16(19(24)10-15)11-28-12-17-4-2-6-21(22(17)23(28)29)31-14-18-5-3-9-30-18/h2,4,6-8,10,13,18H,3,5,9,11-12,14,25-26H2,1H3/b20-13-
InChIKeyDYXYXEINUKNUKA-MOSHPQCFSA-N
MW426.49 g/mol
LogP2.60
Rot. Bonds7

About 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one

2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one (PubChem CID 131992812) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one
PubChem CID131992812
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one
SMILESCN(N)/C=C(\N)c1ccc(CN2Cc3cccc(OCC4CCCO4)c3C2=O)c(F)c1
InChIInChI=1S/C23H27FN4O3/c1-27(26)13-20(25)15-7-8-16(19(24)10-15)11-28-12-17-4-2-6-21(22(17)23(28)29)31-14-18-5-3-9-30-18/h2,4,6-8,10,13,18H,3,5,9,11-12,14,25-26H2,1H3/b20-13-
InChIKeyDYXYXEINUKNUKA-MOSHPQCFSA-N
XLogP2.60
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one 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-[(2,4-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377486
6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
CID 147630040
2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90166977
3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide
CID 143756872
4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 154949212
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
CID 46253619
6-(1-aminoethyl)-2-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 134549704
N-[2-fluoro-6-(oxolan-2-ylmethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372450
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one (CID 131992812) is 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one is CN(N)/C=C(\N)c1ccc(CN2Cc3cccc(OCC4CCCO4)c3C2=O)c(F)c1.
What is the InChIKey of 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one?
The InChIKey is DYXYXEINUKNUKA-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-27(26)13-20(25)15-7-8-16(19(24)10-15)11-28-12-17-4-2-6-21(22(17)23(28)29)31-14-18-5-3-9-30-18/h2,4,6-8,10,13,18H,3,5,9,11-12,14,25-26H2,1H3/b20-13-.
What are the key properties of 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one?
2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one has a molecular weight of 426.49 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 131992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).