2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide

C25H27N3O4 — CID 1455975

About 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide

2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 1455975) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 1455975
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2ccc(C)o2)C1=O
• InChI: InChI=1S/C25H27N3O4/c1-4-22-25(30)28(21-12-17(2)7-10-23(21)32-22)16-24(29)27(14-19-6-5-11-26-13-19)15-20-9-8-18(3)31-20/h5-13,22H,4,14-16H2,1-3H3/t22-/m0/s1
• InChIKey: WWYFUGXRLQKAHQ-QFIPXVFZSA-N
• XLogP: 4.02
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 1455975) is 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide is CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2ccc(C)o2)C1=O.

What is the InChIKey of 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is WWYFUGXRLQKAHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-22-25(30)28(21-12-17(2)7-10-23(21)32-22)16-24(29)27(14-19-6-5-11-26-13-19)15-20-9-8-18(3)31-20/h5-13,22H,4,14-16H2,1-3H3/t22-/m0/s1.

What are the key properties of 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide?

2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 1455975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).