6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H18FN3O2 — CID 22582051

IUPAC6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN3O2/c1-27-17-5-2-4-16(12-17)24-20-19-18(6-3-11-23-19)21(26)25(20)13-14-7-9-15(22)10-8-14/h2-12,20,24H,13H2,1H3
InChIKeyHAQLRIXUDOIYQS-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.00
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582051) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582051
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN3O2/c1-27-17-5-2-4-16(12-17)24-20-19-18(6-3-11-23-19)21(26)25(20)13-14-7-9-15(22)10-8-14/h2-12,20,24H,13H2,1H3
InChIKeyHAQLRIXUDOIYQS-UHFFFAOYSA-N
XLogP4.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582051) is 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)c1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HAQLRIXUDOIYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-27-17-5-2-4-16(12-17)24-20-19-18(6-3-11-23-19)21(26)25(20)13-14-7-9-15(22)10-8-14/h2-12,20,24H,13H2,1H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 363.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).