N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide

C29H23FN2O3 — CID 4222452

IUPACN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H23FN2O3/c1-19-7-2-3-12-25(19)31(27(33)21-13-15-22(30)16-14-21)17-6-18-32-28(34)23-10-4-8-20-9-5-11-24(26(20)23)29(32)35/h2-5,7-16H,6,17-18H2,1H3
InChIKeyVTWPMMXCHVGBNI-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.62
Rot. Bonds6

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide (PubChem CID 4222452) has the molecular formula C29H23FN2O3 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
PubChem CID4222452
Molecular FormulaC29H23FN2O3
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H23FN2O3/c1-19-7-2-3-12-25(19)31(27(33)21-13-15-22(30)16-14-21)17-6-18-32-28(34)23-10-4-8-20-9-5-11-24(26(20)23)29(32)35/h2-5,7-16H,6,17-18H2,1H3
InChIKeyVTWPMMXCHVGBNI-UHFFFAOYSA-N
XLogP5.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 4036482
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide
CID 4036484
4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide
CID 3617340
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide
CID 5114854
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-fluoro-N-(2-methoxyphenyl)benzamide
CID 4682355
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 4148265
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide
CID 142153800
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 4013315
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 3423087
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
N-(2,4-difluorophenyl)-4-(dimethylsulfamoyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]benzamide
CID 2247556
N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide
CID 3938824

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide?
The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide (CID 4222452) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide.
What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide?
The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide is Cc1ccccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide?
The InChIKey is VTWPMMXCHVGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O3/c1-19-7-2-3-12-25(19)31(27(33)21-13-15-22(30)16-14-21)17-6-18-32-28(34)23-10-4-8-20-9-5-11-24(26(20)23)29(32)35/h2-5,7-16H,6,17-18H2,1H3.
What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide?
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide has a molecular weight of 466.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 4222452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).