6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C16H15BrFN3O — CID 171528025

IUPAC6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN(C)c1cc(Br)cc(F)c1CN1Cc2ncccc2C1=O
InChIInChI=1S/C16H15BrFN3O/c1-20(2)15-7-10(17)6-13(18)12(15)8-21-9-14-11(16(21)22)4-3-5-19-14/h3-7H,8-9H2,1-2H3
InChIKeyCTENCEWOMLDVSA-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.21
Rot. Bonds3

About 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528025) has the molecular formula C16H15BrFN3O and a molecular weight of 364.22 g/mol. Its IUPAC name is 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528025
Molecular FormulaC16H15BrFN3O
Molecular Weight364.22 g/mol
Exact Mass363.04
IUPAC Name6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN(C)c1cc(Br)cc(F)c1CN1Cc2ncccc2C1=O
InChIInChI=1S/C16H15BrFN3O/c1-20(2)15-7-10(17)6-13(18)12(15)8-21-9-14-11(16(21)22)4-3-5-19-14/h3-7H,8-9H2,1-2H3
InChIKeyCTENCEWOMLDVSA-UHFFFAOYSA-N
XLogP3.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528025) is 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CN(C)c1cc(Br)cc(F)c1CN1Cc2ncccc2C1=O.
What is the InChIKey of 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CTENCEWOMLDVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O/c1-20(2)15-7-10(17)6-13(18)12(15)8-21-9-14-11(16(21)22)4-3-5-19-14/h3-7H,8-9H2,1-2H3.
What are the key properties of 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 364.22 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-2-(dimethylamino)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).