4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide

C27H22N2O4 — CID 134029343

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC(c1ccccc1)c1ccco1
InChIInChI=1S/C27H22N2O4/c30-23(28-25(22-14-7-17-33-22)19-8-2-1-3-9-19)15-6-16-29-26(31)20-12-4-10-18-11-5-13-21(24(18)20)27(29)32/h1-5,7-14,17,25H,6,15-16H2,(H,28,30)
InChIKeyYQWLAOONLGIUDT-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.71
Rot. Bonds7

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide (PubChem CID 134029343) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide
PubChem CID134029343
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC(c1ccccc1)c1ccco1
InChIInChI=1S/C27H22N2O4/c30-23(28-25(22-14-7-17-33-22)19-8-2-1-3-9-19)15-6-16-29-26(31)20-12-4-10-18-11-5-13-21(24(18)20)27(29)32/h1-5,7-14,17,25H,6,15-16H2,(H,28,30)
InChIKeyYQWLAOONLGIUDT-UHFFFAOYSA-N
XLogP4.71
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[furan-2-yl(phenyl)methyl]pentanamide
CID 60780335
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide
CID 8928284
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]propanamide
CID 11934924
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
3-chloro-N-[furan-2-yl(phenyl)methyl]propanamide
CID 60780331
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide (CID 134029343) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC(c1ccccc1)c1ccco1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide?
The InChIKey is YQWLAOONLGIUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-23(28-25(22-14-7-17-33-22)19-8-2-1-3-9-19)15-6-16-29-26(31)20-12-4-10-18-11-5-13-21(24(18)20)27(29)32/h1-5,7-14,17,25H,6,15-16H2,(H,28,30).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide has a molecular weight of 438.48 g/mol, XLogP of 4.71, 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-[furan-2-yl(phenyl)methyl]butanamide is sourced from PubChem (CID 134029343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).