6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide

C23H22N2O4 — CID 3663696

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1
InChIInChI=1S/C23H22N2O4/c26-20(24-15-17-9-6-14-29-17)12-2-1-3-13-25-22(27)18-10-4-7-16-8-5-11-19(21(16)18)23(25)28/h4-11,14H,1-3,12-13,15H2,(H,24,26)
InChIKeyMCMOHUQFDVATNE-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.91
Rot. Bonds8

About 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide (PubChem CID 3663696) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide
PubChem CID3663696
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1
InChIInChI=1S/C23H22N2O4/c26-20(24-15-17-9-6-14-29-17)12-2-1-3-13-25-22(27)18-10-4-7-16-8-5-11-19(21(16)18)23(25)28/h4-11,14H,1-3,12-13,15H2,(H,24,26)
InChIKeyMCMOHUQFDVATNE-UHFFFAOYSA-N
XLogP3.91
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide (CID 3663696) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide is O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide?
The InChIKey is MCMOHUQFDVATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-20(24-15-17-9-6-14-29-17)12-2-1-3-13-25-22(27)18-10-4-7-16-8-5-11-19(21(16)18)23(25)28/h4-11,14H,1-3,12-13,15H2,(H,24,26).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide has a molecular weight of 390.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide is sourced from PubChem (CID 3663696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).