methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate

C20H14BrFN2O4 — CID 10321276

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC#N)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H14BrFN2O4/c1-28-19(27)20(8-9-23)15-5-3-2-4-14(15)17(25)24(18(20)26)11-12-6-7-13(21)10-16(12)22/h2-7,10H,8,11H2,1H3
InChIKeyKEPQLGGVINOZKW-UHFFFAOYSA-N
MW445.24 g/mol
LogP3.10
Rot. Bonds4

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10321276) has the molecular formula C20H14BrFN2O4 and a molecular weight of 445.24 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10321276
Molecular FormulaC20H14BrFN2O4
Molecular Weight445.24 g/mol
Exact Mass444.01
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC#N)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H14BrFN2O4/c1-28-19(27)20(8-9-23)15-5-3-2-4-14(15)17(25)24(18(20)26)11-12-6-7-13(21)10-16(12)22/h2-7,10H,8,11H2,1H3
InChIKeyKEPQLGGVINOZKW-UHFFFAOYSA-N
XLogP3.10
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate (CID 10321276) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC#N)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is KEPQLGGVINOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O4/c1-28-19(27)20(8-9-23)15-5-3-2-4-14(15)17(25)24(18(20)26)11-12-6-7-13(21)10-16(12)22/h2-7,10H,8,11H2,1H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 445.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10321276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).