2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide

C20H25N4O4+ — CID 7418764

About 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 7418764) has the molecular formula C20H25N4O4+ and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 7418764
• Molecular Formula: C20H25N4O4+
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.19
• IUPAC Name: 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
• SMILES: Cc1ccc2c(c1)N(Cc1nc(C(=O)NCC[NH+]3CCCC3)co1)C(=O)CO2
• InChI: InChI=1S/C20H24N4O4/c1-14-4-5-17-16(10-14)24(19(25)13-27-17)11-18-22-15(12-28-18)20(26)21-6-9-23-7-2-3-8-23/h4-5,10,12H,2-3,6-9,11,13H2,1H3,(H,21,26)/p+1
• InChIKey: PLWKFAFEKDPHPO-UHFFFAOYSA-O
• XLogP: 0.32
• TPSA: 89.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide (CID 7418764) is 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide is Cc1ccc2c(c1)N(Cc1nc(C(=O)NCC[NH+]3CCCC3)co1)C(=O)CO2.

What is the InChIKey of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is PLWKFAFEKDPHPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O4/c1-14-4-5-17-16(10-14)24(19(25)13-27-17)11-18-22-15(12-28-18)20(26)21-6-9-23-7-2-3-8-23/h4-5,10,12H,2-3,6-9,11,13H2,1H3,(H,21,26)/p+1.

What are the key properties of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide?

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 7418764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).