6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

C26H21N5O3 — CID 146559646

IUPAC6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)COC5=O)cc3C2=O)n1
InChIInChI=1S/C26H21N5O3/c1-15(2)31-14-27-29-24(31)22-4-3-5-23(28-22)30-12-18-7-6-17(11-21(18)25(30)32)16-8-9-20-19(10-16)13-34-26(20)33/h3-11,14-15H,12-13H2,1-2H3
InChIKeyJXIAHKJTRYLPOO-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.42
Rot. Bonds4

About 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 146559646) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID146559646
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)COC5=O)cc3C2=O)n1
InChIInChI=1S/C26H21N5O3/c1-15(2)31-14-27-29-24(31)22-4-3-5-23(28-22)30-12-18-7-6-17(11-21(18)25(30)32)16-8-9-20-19(10-16)13-34-26(20)33/h3-11,14-15H,12-13H2,1-2H3
InChIKeyJXIAHKJTRYLPOO-UHFFFAOYSA-N
XLogP4.42
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 146559646) is 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)COC5=O)cc3C2=O)n1.
What is the InChIKey of 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is JXIAHKJTRYLPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-15(2)31-14-27-29-24(31)22-4-3-5-23(28-22)30-12-18-7-6-17(11-21(18)25(30)32)16-8-9-20-19(10-16)13-34-26(20)33/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 451.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 146559646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).