2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one

C23H24N2O3 — CID 158678549

IUPAC2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one
SMILESCc1ccc2c(c1OC1CCNCC1)OC(CC1=NCc3ccccc31)C2=O
InChIInChI=1S/C23H24N2O3/c1-14-6-7-18-21(26)20(12-19-17-5-3-2-4-15(17)13-25-19)28-23(18)22(14)27-16-8-10-24-11-9-16/h2-7,16,20,24H,8-13H2,1H3
InChIKeyQFDBLYXNHGRLJN-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.46
Rot. Bonds4

About 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one

2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one (PubChem CID 158678549) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one
PubChem CID158678549
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one
SMILESCc1ccc2c(c1OC1CCNCC1)OC(CC1=NCc3ccccc31)C2=O
InChIInChI=1S/C23H24N2O3/c1-14-6-7-18-21(26)20(12-19-17-5-3-2-4-15(17)13-25-19)28-23(18)22(14)27-16-8-10-24-11-9-16/h2-7,16,20,24H,8-13H2,1H3
InChIKeyQFDBLYXNHGRLJN-UHFFFAOYSA-N
XLogP3.46
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one?
The IUPAC name of 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one (CID 158678549) is 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one.
What is the SMILES notation for 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one?
The canonical SMILES for 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one is Cc1ccc2c(c1OC1CCNCC1)OC(CC1=NCc3ccccc31)C2=O.
What is the InChIKey of 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one?
The InChIKey is QFDBLYXNHGRLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-6-7-18-21(26)20(12-19-17-5-3-2-4-15(17)13-25-19)28-23(18)22(14)27-16-8-10-24-11-9-16/h2-7,16,20,24H,8-13H2,1H3.
What are the key properties of 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one?
2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one has a molecular weight of 376.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one is sourced from PubChem (CID 158678549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).