6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile

C23H16N4O3 — CID 176906802

About 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile

6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 176906802) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile
• PubChem CID: 176906802
• Molecular Formula: C23H16N4O3
• Molecular Weight: 396.41 g/mol
• Exact Mass: 396.12
• IUPAC Name: 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cccc(CC2c3ccccc3C(=O)N2Cc2ccc3[nH]c(=O)oc3c2)n1
• InChI: InChI=1S/C23H16N4O3/c24-12-16-5-3-4-15(25-16)11-20-17-6-1-2-7-18(17)22(28)27(20)13-14-8-9-19-21(10-14)30-23(29)26-19/h1-10,20H,11,13H2,(H,26,29)
• InChIKey: XUDQPDCWYFVYAZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.41
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile?

The IUPAC name of 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile (CID 176906802) is 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile is N#Cc1cccc(CC2c3ccccc3C(=O)N2Cc2ccc3[nH]c(=O)oc3c2)n1.

What is the InChIKey of 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile?

The InChIKey is XUDQPDCWYFVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c24-12-16-5-3-4-15(25-16)11-20-17-6-1-2-7-18(17)22(28)27(20)13-14-8-9-19-21(10-14)30-23(29)26-19/h1-10,20H,11,13H2,(H,26,29).

What are the key properties of 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile?

6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 396.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 176906802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).