4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one

C17H17FN2O2 — CID 11077439

IUPAC4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one
SMILESCOc1ccc(N)c2c1C(=O)N(CCc1ccc(F)cc1)C2
InChIInChI=1S/C17H17FN2O2/c1-22-15-7-6-14(19)13-10-20(17(21)16(13)15)9-8-11-2-4-12(18)5-3-11/h2-7H,8-10,19H2,1H3
InChIKeyIXMUPNOQFOLLJW-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.62
Rot. Bonds4

About 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one

4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one (PubChem CID 11077439) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one
PubChem CID11077439
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one
SMILESCOc1ccc(N)c2c1C(=O)N(CCc1ccc(F)cc1)C2
InChIInChI=1S/C17H17FN2O2/c1-22-15-7-6-14(19)13-10-20(17(21)16(13)15)9-8-11-2-4-12(18)5-3-11/h2-7H,8-10,19H2,1H3
InChIKeyIXMUPNOQFOLLJW-UHFFFAOYSA-N
XLogP2.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
CID 82165774
5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
CID 170050760
4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 82165770
6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4604039
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075303
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 163221589
3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110563829
ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
CID 102251129
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinoxalin-8-one
CID 135410954

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one (CID 11077439) is 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one is COc1ccc(N)c2c1C(=O)N(CCc1ccc(F)cc1)C2.
What is the InChIKey of 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one?
The InChIKey is IXMUPNOQFOLLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-22-15-7-6-14(19)13-10-20(17(21)16(13)15)9-8-11-2-4-12(18)5-3-11/h2-7H,8-10,19H2,1H3.
What are the key properties of 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one?
4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one has a molecular weight of 300.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 11077439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).