5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide

C26H29N3O4 — CID 42788114

About 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide

5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (PubChem CID 42788114) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• PubChem CID: 42788114
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• SMILES: CCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NCCc3ccccn3)o1)C(=O)CO2
• InChI: InChI=1S/C26H29N3O4/c1-4-26(2,3)18-8-10-22-21(15-18)29(24(30)17-32-22)16-20-9-11-23(33-20)25(31)28-14-12-19-7-5-6-13-27-19/h5-11,13,15H,4,12,14,16-17H2,1-3H3,(H,28,31)
• InChIKey: VSEJJKSHADGTRF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

The IUPAC name of 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (CID 42788114) is 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is CCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NCCc3ccccn3)o1)C(=O)CO2.

What is the InChIKey of 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

The InChIKey is VSEJJKSHADGTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-26(2,3)18-8-10-22-21(15-18)29(24(30)17-32-22)16-20-9-11-23(33-20)25(31)28-14-12-19-7-5-6-13-27-19/h5-11,13,15H,4,12,14,16-17H2,1-3H3,(H,28,31).

What are the key properties of 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 42788114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).