4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide

C29H22N2O3 — CID 39864050

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C29H22N2O3/c32-26(30-21-13-14-23-20(17-21)16-19-6-1-2-9-22(19)23)12-5-15-31-28(33)24-10-3-7-18-8-4-11-25(27(18)24)29(31)34/h1-4,6-11,13-14,17H,5,12,15-16H2,(H,30,32)
InChIKeyDJMBLIDXIFTCQW-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.43
Rot. Bonds5

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide (PubChem CID 39864050) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
PubChem CID39864050
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C29H22N2O3/c32-26(30-21-13-14-23-20(17-21)16-19-6-1-2-9-22(19)23)12-5-15-31-28(33)24-10-3-7-18-8-4-11-25(27(18)24)29(31)34/h1-4,6-11,13-14,17H,5,12,15-16H2,(H,30,32)
InChIKeyDJMBLIDXIFTCQW-UHFFFAOYSA-N
XLogP5.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(9H-fluoren-2-yl)acetamide
CID 24637025
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51553728
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide (CID 39864050) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide?
The InChIKey is DJMBLIDXIFTCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c32-26(30-21-13-14-23-20(17-21)16-19-6-1-2-9-22(19)23)12-5-15-31-28(33)24-10-3-7-18-8-4-11-25(27(18)24)29(31)34/h1-4,6-11,13-14,17H,5,12,15-16H2,(H,30,32).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide has a molecular weight of 446.51 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide is sourced from PubChem (CID 39864050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).