3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole

C20H19N3O — CID 67446711

IUPAC3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole
SMILESc1ccc2cn(N3CCC(c4noc5ccccc45)CC3)cc2c1
InChIInChI=1S/C20H19N3O/c1-2-6-17-14-23(13-16(17)5-1)22-11-9-15(10-12-22)20-18-7-3-4-8-19(18)24-21-20/h1-8,13-15H,9-12H2
InChIKeyJOZUCVUSJAOYFF-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.30
Rot. Bonds2

About 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole

3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole (PubChem CID 67446711) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole
PubChem CID67446711
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole
SMILESc1ccc2cn(N3CCC(c4noc5ccccc45)CC3)cc2c1
InChIInChI=1S/C20H19N3O/c1-2-6-17-14-23(13-16(17)5-1)22-11-9-15(10-12-22)20-18-7-3-4-8-19(18)24-21-20/h1-8,13-15H,9-12H2
InChIKeyJOZUCVUSJAOYFF-UHFFFAOYSA-N
XLogP4.30
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole?
The IUPAC name of 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole (CID 67446711) is 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole.
What is the SMILES notation for 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole?
The canonical SMILES for 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole is c1ccc2cn(N3CCC(c4noc5ccccc45)CC3)cc2c1.
What is the InChIKey of 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole?
The InChIKey is JOZUCVUSJAOYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-6-17-14-23(13-16(17)5-1)22-11-9-15(10-12-22)20-18-7-3-4-8-19(18)24-21-20/h1-8,13-15H,9-12H2.
What are the key properties of 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole?
3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole has a molecular weight of 317.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole is sourced from PubChem (CID 67446711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).