4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one

C16H13Cl2FN2O3 — CID 58317575

IUPAC4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(Cl)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C16H13Cl2FN2O3/c1-23-9-4-3-8(11(5-9)24-2)6-21-7-10-12(16(21)22)14(17)20-15(18)13(10)19/h3-5H,6-7H2,1-2H3
InChIKeyCGAZZVQCTRESNZ-UHFFFAOYSA-N
MW371.20 g/mol
LogP3.70
Rot. Bonds4

About 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one

4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317575) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID58317575
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(Cl)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C16H13Cl2FN2O3/c1-23-9-4-3-8(11(5-9)24-2)6-21-7-10-12(16(21)22)14(17)20-15(18)13(10)19/h3-5H,6-7H2,1-2H3
InChIKeyCGAZZVQCTRESNZ-UHFFFAOYSA-N
XLogP3.70
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one (CID 58317575) is 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2Cc3c(F)c(Cl)nc(Cl)c3C2=O)c(OC)c1.
What is the InChIKey of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is CGAZZVQCTRESNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c1-23-9-4-3-8(11(5-9)24-2)6-21-7-10-12(16(21)22)14(17)20-15(18)13(10)19/h3-5H,6-7H2,1-2H3.
What are the key properties of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 371.20 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).