methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate

C16H12FN3O5 — CID 169330767

IUPACmethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1C
InChIInChI=1S/C16H12FN3O5/c1-6-9(4-3-8(17)11(6)16(24)25-2)20-10(21)5-7-12(13(20)18)15(23)19-14(7)22/h3-5H,18H2,1-2H3,(H,19,22,23)
InChIKeyITVCKQAPEMZQAB-UHFFFAOYSA-N
MW345.29 g/mol
LogP0.54
Rot. Bonds2

About methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate

methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate (PubChem CID 169330767) has the molecular formula C16H12FN3O5 and a molecular weight of 345.29 g/mol. Its IUPAC name is methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
PubChem CID169330767
Molecular FormulaC16H12FN3O5
Molecular Weight345.29 g/mol
Exact Mass345.08
IUPAC Namemethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1C
InChIInChI=1S/C16H12FN3O5/c1-6-9(4-3-8(17)11(6)16(24)25-2)20-10(21)5-7-12(13(20)18)15(23)19-14(7)22/h3-5H,18H2,1-2H3,(H,19,22,23)
InChIKeyITVCKQAPEMZQAB-UHFFFAOYSA-N
XLogP0.54
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
CID 169330722
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate
CID 169329339
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]acetamide
CID 169328798
4-amino-5-[5-(dimethoxymethyl)-2-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331417
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate?
The IUPAC name of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate (CID 169330767) is methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate is COC(=O)c1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1C.
What is the InChIKey of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate?
The InChIKey is ITVCKQAPEMZQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O5/c1-6-9(4-3-8(17)11(6)16(24)25-2)20-10(21)5-7-12(13(20)18)15(23)19-14(7)22/h3-5H,18H2,1-2H3,(H,19,22,23).
What are the key properties of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate?
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate has a molecular weight of 345.29 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate is sourced from PubChem (CID 169330767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).