6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H18FN3O — CID 20866653

IUPAC6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc1F
InChIInChI=1S/C21H18FN3O/c1-14-9-10-16(12-18(14)22)24-20-19-17(8-5-11-23-19)21(26)25(20)13-15-6-3-2-4-7-15/h2-12,20,24H,13H2,1H3
InChIKeyZHFSUBGFEOOCRB-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.30
Rot. Bonds4

About 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 20866653) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID20866653
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc1F
InChIInChI=1S/C21H18FN3O/c1-14-9-10-16(12-18(14)22)24-20-19-17(8-5-11-23-19)21(26)25(20)13-15-6-3-2-4-7-15/h2-12,20,24H,13H2,1H3
InChIKeyZHFSUBGFEOOCRB-UHFFFAOYSA-N
XLogP4.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 20866653) is 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc1F.
What is the InChIKey of 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZHFSUBGFEOOCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-14-9-10-16(12-18(14)22)24-20-19-17(8-5-11-23-19)21(26)25(20)13-15-6-3-2-4-7-15/h2-12,20,24H,13H2,1H3.
What are the key properties of 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 347.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 20866653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).