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

C20H16BrFN2O5 — CID 10389653

IUPACmethyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H16BrFN2O5/c1-29-19(28)20(9-16(23)25)14-5-3-2-4-13(14)17(26)24(18(20)27)10-11-6-7-12(21)8-15(11)22/h2-8H,9-10H2,1H3,(H2,23,25)
InChIKeyLCQUQLQUNBPBDV-UHFFFAOYSA-N
MW463.26 g/mol
LogP2.06
Rot. Bonds5

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

methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10389653) has the molecular formula C20H16BrFN2O5 and a molecular weight of 463.26 g/mol. Its IUPAC name is methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10389653
Molecular FormulaC20H16BrFN2O5
Molecular Weight463.26 g/mol
Exact Mass462.02
IUPAC Namemethyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H16BrFN2O5/c1-29-19(28)20(9-16(23)25)14-5-3-2-4-13(14)17(26)24(18(20)27)10-11-6-7-12(21)8-15(11)22/h2-8H,9-10H2,1H3,(H2,23,25)
InChIKeyLCQUQLQUNBPBDV-UHFFFAOYSA-N
XLogP2.06
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate (CID 10389653) is methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(N)=O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is LCQUQLQUNBPBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O5/c1-29-19(28)20(9-16(23)25)14-5-3-2-4-13(14)17(26)24(18(20)27)10-11-6-7-12(21)8-15(11)22/h2-8H,9-10H2,1H3,(H2,23,25).
What are the key properties of methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate?
methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 463.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10389653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).