2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione

C18H13FN2O3 — CID 22449477

IUPAC2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione
SMILESNc1ccc(F)c2c1C(=O)CCC2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13FN2O3/c19-11-5-6-12(20)16-14(22)8-7-13(15(11)16)21-17(23)9-3-1-2-4-10(9)18(21)24/h1-6,13H,7-8,20H2
InChIKeyMDGNMOZNZIQFIS-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.72
Rot. Bonds1

About 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione

2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione (PubChem CID 22449477) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione
PubChem CID22449477
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione
SMILESNc1ccc(F)c2c1C(=O)CCC2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13FN2O3/c19-11-5-6-12(20)16-14(22)8-7-13(15(11)16)21-17(23)9-3-1-2-4-10(9)18(21)24/h1-6,13H,7-8,20H2
InChIKeyMDGNMOZNZIQFIS-UHFFFAOYSA-N
XLogP2.72
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 721309
CID 721309
CID 600596
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CID 682204
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CID 7678107
CID 7678107
CID 3448473
CID 3448473
CID 804459
CID 804459
CID 573349
CID 573349
CID 830808
CID 830808
CID 1255868
CID 1255868
CID 745761
CID 745761
CID 7109240
CID 7109240
CID 1713189
CID 1713189

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione (CID 22449477) is 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione is Nc1ccc(F)c2c1C(=O)CCC2N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione?
The InChIKey is MDGNMOZNZIQFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-11-5-6-12(20)16-14(22)8-7-13(15(11)16)21-17(23)9-3-1-2-4-10(9)18(21)24/h1-6,13H,7-8,20H2.
What are the key properties of 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione?
2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione has a molecular weight of 324.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-8-fluoro-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 22449477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).