N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide

C18H14N2O3 — CID 122483597

IUPACN-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1
InChIInChI=1S/C18H14N2O3/c1-2-16(21)19-14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-17(22)20-18(15)23/h2-9H,1,10H2,(H,19,21)(H,20,22,23)
InChIKeyGUNDYMQCYSESFI-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.29
Rot. Bonds3

About N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide

N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide (PubChem CID 122483597) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide
PubChem CID122483597
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC NameN-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1
InChIInChI=1S/C18H14N2O3/c1-2-16(21)19-14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-17(22)20-18(15)23/h2-9H,1,10H2,(H,19,21)(H,20,22,23)
InChIKeyGUNDYMQCYSESFI-UHFFFAOYSA-N
XLogP2.29
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide (CID 122483597) is N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1.
What is the InChIKey of N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide?
The InChIKey is GUNDYMQCYSESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-2-16(21)19-14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-17(22)20-18(15)23/h2-9H,1,10H2,(H,19,21)(H,20,22,23).
What are the key properties of N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide?
N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide has a molecular weight of 306.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122483597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).