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

C18H17Cl2FN2O3 — CID 86654744

IUPAC4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)nc(Cl)c(F)c3C2(C)C)c(OC)c1
InChIInChI=1S/C18H17Cl2FN2O3/c1-18(2)13-12(15(19)22-16(20)14(13)21)17(24)23(18)8-9-5-6-10(25-3)7-11(9)26-4/h5-7H,8H2,1-4H3
InChIKeySADKWHQDXAGUDT-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.44
Rot. Bonds4

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

4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one (PubChem CID 86654744) has the molecular formula C18H17Cl2FN2O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one
PubChem CID86654744
Molecular FormulaC18H17Cl2FN2O3
Molecular Weight399.25 g/mol
Exact Mass398.06
IUPAC Name4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)nc(Cl)c(F)c3C2(C)C)c(OC)c1
InChIInChI=1S/C18H17Cl2FN2O3/c1-18(2)13-12(15(19)22-16(20)14(13)21)17(24)23(18)8-9-5-6-10(25-3)7-11(9)26-4/h5-7H,8H2,1-4H3
InChIKeySADKWHQDXAGUDT-UHFFFAOYSA-N
XLogP4.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.44
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-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one (CID 86654744) is 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2C(=O)c3c(Cl)nc(Cl)c(F)c3C2(C)C)c(OC)c1.
What is the InChIKey of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
The InChIKey is SADKWHQDXAGUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O3/c1-18(2)13-12(15(19)22-16(20)14(13)21)17(24)23(18)8-9-5-6-10(25-3)7-11(9)26-4/h5-7H,8H2,1-4H3.
What are the key properties of 4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one has a molecular weight of 399.25 g/mol, XLogP of 4.44, 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-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 86654744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).