N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

C23H20N4O4 — CID 3441913

About N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (PubChem CID 3441913) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• PubChem CID: 3441913
• Molecular Formula: C23H20N4O4
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.15
• IUPAC Name: N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• SMILES: N#CCCN(Cc1cccnc1)C(=O)c1ccc(CN2C(=O)COc3ccccc32)o1
• InChI: InChI=1S/C23H20N4O4/c24-10-4-12-26(14-17-5-3-11-25-13-17)23(29)21-9-8-18(31-21)15-27-19-6-1-2-7-20(19)30-16-22(27)28/h1-3,5-9,11,13H,4,12,14-16H2
• InChIKey: QOPQWVKHPYAUIY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 99.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The IUPAC name of N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (CID 3441913) is N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The canonical SMILES for N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is N#CCCN(Cc1cccnc1)C(=O)c1ccc(CN2C(=O)COc3ccccc32)o1.

What is the InChIKey of N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The InChIKey is QOPQWVKHPYAUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c24-10-4-12-26(14-17-5-3-11-25-13-17)23(29)21-9-8-18(31-21)15-27-19-6-1-2-7-20(19)30-16-22(27)28/h1-3,5-9,11,13H,4,12,14-16H2.

What are the key properties of N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3441913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).