methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate

C16H14BrFN2O3 — CID 11153226

IUPACmethyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)NC2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O3/c1-7-12(16(22)23-2)13(8-3-4-10(18)9(17)5-8)14-11(20-7)6-19-15(14)21/h3-5,13,20H,6H2,1-2H3,(H,19,21)
InChIKeyBXSYKZGIRIQGOL-UHFFFAOYSA-N
MW381.20 g/mol
LogP2.11
Rot. Bonds2

About methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate

methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 11153226) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID11153226
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC Namemethyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)NC2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O3/c1-7-12(16(22)23-2)13(8-3-4-10(18)9(17)5-8)14-11(20-7)6-19-15(14)21/h3-5,13,20H,6H2,1-2H3,(H,19,21)
InChIKeyBXSYKZGIRIQGOL-UHFFFAOYSA-N
XLogP2.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 11153226) is methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)NC2)C1c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is BXSYKZGIRIQGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c1-7-12(16(22)23-2)13(8-3-4-10(18)9(17)5-8)14-11(20-7)6-19-15(14)21/h3-5,13,20H,6H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 381.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 11153226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).