4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide

C25H22FN3O4 — CID 24983190

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C25H22FN3O4/c1-28(15-21(30)27-18-9-4-8-17(26)14-18)22(31)12-5-13-29-24(32)19-10-2-6-16-7-3-11-20(23(16)19)25(29)33/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,27,30)
InChIKeyKKUITNVFPLDEJK-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.45
Rot. Bonds7

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide (PubChem CID 24983190) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
PubChem CID24983190
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C25H22FN3O4/c1-28(15-21(30)27-18-9-4-8-17(26)14-18)22(31)12-5-13-29-24(32)19-10-2-6-16-7-3-11-20(23(16)19)25(29)33/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,27,30)
InChIKeyKKUITNVFPLDEJK-UHFFFAOYSA-N
XLogP3.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9250562
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxopentanamide
CID 9439621
N-(3-fluorophenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 29371362
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
N-[2-(3-fluoroanilino)-2-oxoethyl]-3-[5-(2-fluorophenyl)furan-2-yl]-N-methylpropanamide
CID 27794966
4-(2-ethoxyphenoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 7719430
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide
CID 9150694
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 17393016
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 27739569

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide (CID 24983190) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
The InChIKey is KKUITNVFPLDEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-28(15-21(30)27-18-9-4-8-17(26)14-18)22(31)12-5-13-29-24(32)19-10-2-6-16-7-3-11-20(23(16)19)25(29)33/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,27,30).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide has a molecular weight of 447.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide is sourced from PubChem (CID 24983190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).