methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate

C18H13FN2O4 — CID 164866630

IUPACmethyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(CN3Cc4ccnc(F)c4C3=O)oc12
InChIInChI=1S/C18H13FN2O4/c1-24-18(23)13-4-2-3-10-7-12(25-15(10)13)9-21-8-11-5-6-20-16(19)14(11)17(21)22/h2-7H,8-9H2,1H3
InChIKeyQPHNCJDIIIQWBJ-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate

methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866630) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866630
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(CN3Cc4ccnc(F)c4C3=O)oc12
InChIInChI=1S/C18H13FN2O4/c1-24-18(23)13-4-2-3-10-7-12(25-15(10)13)9-21-8-11-5-6-20-16(19)14(11)17(21)22/h2-7H,8-9H2,1H3
InChIKeyQPHNCJDIIIQWBJ-UHFFFAOYSA-N
XLogP2.91
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (CID 164866630) is methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is COC(=O)c1cccc2cc(CN3Cc4ccnc(F)c4C3=O)oc12.
What is the InChIKey of methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is QPHNCJDIIIQWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4/c1-24-18(23)13-4-2-3-10-7-12(25-15(10)13)9-21-8-11-5-6-20-16(19)14(11)17(21)22/h2-7H,8-9H2,1H3.
What are the key properties of methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 340.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).