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

C18H14BrFN2O3 — CID 10453919

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide
SMILESNC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C18H14BrFN2O3/c19-11-6-5-10(15(20)7-11)9-22-17(24)13-4-2-1-3-12(13)14(18(22)25)8-16(21)23/h1-7,14H,8-9H2,(H2,21,23)
InChIKeyUYNVJAQVDLEAOX-UHFFFAOYSA-N
MW405.22 g/mol
LogP2.73
Rot. Bonds4

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

2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide (PubChem CID 10453919) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide
PubChem CID10453919
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide
SMILESNC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C18H14BrFN2O3/c19-11-6-5-10(15(20)7-11)9-22-17(24)13-4-2-1-3-12(13)14(18(22)25)8-16(21)23/h1-7,14H,8-9H2,(H2,21,23)
InChIKeyUYNVJAQVDLEAOX-UHFFFAOYSA-N
XLogP2.73
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 52.73
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 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide (CID 10453919) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide is NC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
The InChIKey is UYNVJAQVDLEAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c19-11-6-5-10(15(20)7-11)9-22-17(24)13-4-2-1-3-12(13)14(18(22)25)8-16(21)23/h1-7,14H,8-9H2,(H2,21,23).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide has a molecular weight of 405.22 g/mol, XLogP of 2.73, 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]-1,3-dioxo-4H-isoquinolin-4-yl]acetamide is sourced from PubChem (CID 10453919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).