2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol

C22H20FN3O — CID 90685162

IUPAC2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol
SMILESOc1c2c(NCc3ccncc3)cccc2cn1CCc1ccccc1F
InChIInChI=1S/C22H20FN3O/c23-19-6-2-1-4-17(19)10-13-26-15-18-5-3-7-20(21(18)22(26)27)25-14-16-8-11-24-12-9-16/h1-9,11-12,15,25,27H,10,13-14H2
InChIKeyNEBNQUBMRAALNN-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.74
Rot. Bonds6

About 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol

2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol (PubChem CID 90685162) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol
PubChem CID90685162
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol
SMILESOc1c2c(NCc3ccncc3)cccc2cn1CCc1ccccc1F
InChIInChI=1S/C22H20FN3O/c23-19-6-2-1-4-17(19)10-13-26-15-18-5-3-7-20(21(18)22(26)27)25-14-16-8-11-24-12-9-16/h1-9,11-12,15,25,27H,10,13-14H2
InChIKeyNEBNQUBMRAALNN-UHFFFAOYSA-N
XLogP4.74
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol?
The IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol (CID 90685162) is 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol is Oc1c2c(NCc3ccncc3)cccc2cn1CCc1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol?
The InChIKey is NEBNQUBMRAALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c23-19-6-2-1-4-17(19)10-13-26-15-18-5-3-7-20(21(18)22(26)27)25-14-16-8-11-24-12-9-16/h1-9,11-12,15,25,27H,10,13-14H2.
What are the key properties of 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol?
2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol has a molecular weight of 361.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol is sourced from PubChem (CID 90685162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).