2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide

C18H13BrF2N2O3 — CID 10002392

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide
SMILESNC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H13BrF2N2O3/c19-10-2-1-9(15(21)5-10)8-23-17(25)13-6-11(20)3-4-12(13)14(18(23)26)7-16(22)24/h1-6,14H,7-8H2,(H2,22,24)
InChIKeyOXBMXZLYQDVHGP-UHFFFAOYSA-N
MW423.21 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide

2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide (PubChem CID 10002392) has the molecular formula C18H13BrF2N2O3 and a molecular weight of 423.21 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide
PubChem CID10002392
Molecular FormulaC18H13BrF2N2O3
Molecular Weight423.21 g/mol
Exact Mass422.01
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide
SMILESNC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H13BrF2N2O3/c19-10-2-1-9(15(21)5-10)8-23-17(25)13-6-11(20)3-4-12(13)14(18(23)26)7-16(22)24/h1-6,14H,7-8H2,(H2,22,24)
InChIKeyOXBMXZLYQDVHGP-UHFFFAOYSA-N
XLogP2.87
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide 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 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide (CID 10002392) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide is NC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
The InChIKey is OXBMXZLYQDVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N2O3/c19-10-2-1-9(15(21)5-10)8-23-17(25)13-6-11(20)3-4-12(13)14(18(23)26)7-16(22)24/h1-6,14H,7-8H2,(H2,22,24).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide has a molecular weight of 423.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide is sourced from PubChem (CID 10002392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).