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

C17H15Cl2FN2O3 — CID 86727251

IUPAC4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)nc(Cl)c(F)c3C2C)c(OC)c1
InChIInChI=1S/C17H15Cl2FN2O3/c1-8-12-13(15(18)21-16(19)14(12)20)17(23)22(8)7-9-4-5-10(24-2)6-11(9)25-3/h4-6,8H,7H2,1-3H3
InChIKeyMTWMIQWCWYTCSV-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.26
Rot. Bonds4

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

4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 86727251) has the molecular formula C17H15Cl2FN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID86727251
Molecular FormulaC17H15Cl2FN2O3
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)nc(Cl)c(F)c3C2C)c(OC)c1
InChIInChI=1S/C17H15Cl2FN2O3/c1-8-12-13(15(18)21-16(19)14(12)20)17(23)22(8)7-9-4-5-10(24-2)6-11(9)25-3/h4-6,8H,7H2,1-3H3
InChIKeyMTWMIQWCWYTCSV-UHFFFAOYSA-N
XLogP4.26
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.26
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-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one (CID 86727251) is 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2C(=O)c3c(Cl)nc(Cl)c(F)c3C2C)c(OC)c1.
What is the InChIKey of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is MTWMIQWCWYTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O3/c1-8-12-13(15(18)21-16(19)14(12)20)17(23)22(8)7-9-4-5-10(24-2)6-11(9)25-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 385.22 g/mol, XLogP of 4.26, 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-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 86727251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).