5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

C22H18F2N2O2 — CID 25183789

IUPAC5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc(-c4ccc(F)c(F)c4)cc(c23)C1=O
InChIInChI=1S/C22H18F2N2O2/c1-25(2)8-9-26-21(27)16-5-3-4-14-10-15(11-17(20(14)16)22(26)28)13-6-7-18(23)19(24)12-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZRDVIKYTLLICEK-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.94
Rot. Bonds4

About 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 25183789) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID25183789
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc(-c4ccc(F)c(F)c4)cc(c23)C1=O
InChIInChI=1S/C22H18F2N2O2/c1-25(2)8-9-26-21(27)16-5-3-4-14-10-15(11-17(20(14)16)22(26)28)13-6-7-18(23)19(24)12-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZRDVIKYTLLICEK-UHFFFAOYSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 25183789) is 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3cc(-c4ccc(F)c(F)c4)cc(c23)C1=O.
What is the InChIKey of 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZRDVIKYTLLICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-25(2)8-9-26-21(27)16-5-3-4-14-10-15(11-17(20(14)16)22(26)28)13-6-7-18(23)19(24)12-13/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 380.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 25183789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).