2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one

C20H16N2O — CID 171352729

IUPAC2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cccc(-c3cccnc3)c2CN1Cc1ccccc1
InChIInChI=1S/C20H16N2O/c23-20-18-10-4-9-17(16-8-5-11-21-12-16)19(18)14-22(20)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyFCTBWDNCABWLKI-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.90
Rot. Bonds3

About 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one

2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 171352729) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one
PubChem CID171352729
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cccc(-c3cccnc3)c2CN1Cc1ccccc1
InChIInChI=1S/C20H16N2O/c23-20-18-10-4-9-17(16-8-5-11-21-12-16)19(18)14-22(20)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyFCTBWDNCABWLKI-UHFFFAOYSA-N
XLogP3.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one (CID 171352729) is 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one is O=C1c2cccc(-c3cccnc3)c2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is FCTBWDNCABWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c23-20-18-10-4-9-17(16-8-5-11-21-12-16)19(18)14-22(20)13-15-6-2-1-3-7-15/h1-12H,13-14H2.
What are the key properties of 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one?
2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 300.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 171352729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).