4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C22H19N3O4 — CID 118118525

About 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118525) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 118118525
• Molecular Formula: C22H19N3O4
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.14
• IUPAC Name: 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H19N3O4/c1-13-5-7-18(21(26)24-13)25-10-16-15(22(25)27)3-2-4-19(16)28-11-14-6-8-20-17(9-14)23-12-29-20/h2-4,6,8-9,12,18H,1,5,7,10-11H2,(H,24,26)
• InChIKey: BTSQSMQJNJOJBF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118525) is 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is BTSQSMQJNJOJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13-5-7-18(21(26)24-13)25-10-16-15(22(25)27)3-2-4-19(16)28-11-14-6-8-20-17(9-14)23-12-29-20/h2-4,6,8-9,12,18H,1,5,7,10-11H2,(H,24,26).

What are the key properties of 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 389.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).