methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

C24H22BrF2NO6 — CID 10347163

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21
InChIInChI=1S/C24H22BrF2NO6/c1-23(2,3)34-19(29)11-24(22(32)33-4)17-10-15(26)7-8-16(17)20(30)28(21(24)31)12-13-5-6-14(25)9-18(13)27/h5-10H,11-12H2,1-4H3
InChIKeyLJFNMFQNCSSFJF-UHFFFAOYSA-N
MW538.34 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10347163) has the molecular formula C24H22BrF2NO6 and a molecular weight of 538.34 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10347163
Molecular FormulaC24H22BrF2NO6
Molecular Weight538.34 g/mol
Exact Mass537.06
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21
InChIInChI=1S/C24H22BrF2NO6/c1-23(2,3)34-19(29)11-24(22(32)33-4)17-10-15(26)7-8-16(17)20(30)28(21(24)31)12-13-5-6-14(25)9-18(13)27/h5-10H,11-12H2,1-4H3
InChIKeyLJFNMFQNCSSFJF-UHFFFAOYSA-N
XLogP4.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (CID 10347163) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is LJFNMFQNCSSFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2NO6/c1-23(2,3)34-19(29)11-24(22(32)33-4)17-10-15(26)7-8-16(17)20(30)28(21(24)31)12-13-5-6-14(25)9-18(13)27/h5-10H,11-12H2,1-4H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 538.34 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10347163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).