N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide

C23H22N2O3 — CID 7791643

IUPACN-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H22N2O3/c26-20-17-5-1-3-16-4-2-6-18(19(16)17)21(27)25(20)24-22(28)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-6,13-15H,7-12H2,(H,24,28)
InChIKeyWIDZBJXAQSIWBH-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.68
Rot. Bonds2

About N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide

N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide (PubChem CID 7791643) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide
PubChem CID7791643
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC NameN-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H22N2O3/c26-20-17-5-1-3-16-4-2-6-18(19(16)17)21(27)25(20)24-22(28)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-6,13-15H,7-12H2,(H,24,28)
InChIKeyWIDZBJXAQSIWBH-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide (CID 7791643) is N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide is O=C1c2cccc3cccc(c23)C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide?
The InChIKey is WIDZBJXAQSIWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-20-17-5-1-3-16-4-2-6-18(19(16)17)21(27)25(20)24-22(28)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-6,13-15H,7-12H2,(H,24,28).
What are the key properties of N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide?
N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 7791643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).