5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide

C31H28N2O6 — CID 93319001

About 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide

5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide (PubChem CID 93319001) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
• PubChem CID: 93319001
• Molecular Formula: C31H28N2O6
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.19
• IUPAC Name: 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
• SMILES: Cc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)N[C@H](C)c4ccccc4)o2)C(=O)CO3)c1
• InChI: InChI=1S/C31H28N2O6/c1-20-7-6-10-24(15-20)37-18-27(34)23-11-13-28-26(16-23)33(30(35)19-38-28)17-25-12-14-29(39-25)31(36)32-21(2)22-8-4-3-5-9-22/h3-16,21H,17-19H2,1-2H3,(H,32,36)/t21-/m1/s1
• InChIKey: AVSCAXLMVKKAHO-OAQYLSRUSA-N
• XLogP: 5.27
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?

The IUPAC name of 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide (CID 93319001) is 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?

The canonical SMILES for 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide is Cc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)N[C@H](C)c4ccccc4)o2)C(=O)CO3)c1.

What is the InChIKey of 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?

The InChIKey is AVSCAXLMVKKAHO-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-20-7-6-10-24(15-20)37-18-27(34)23-11-13-28-26(16-23)33(30(35)19-38-28)17-25-12-14-29(39-25)31(36)32-21(2)22-8-4-3-5-9-22/h3-16,21H,17-19H2,1-2H3,(H,32,36)/t21-/m1/s1.

What are the key properties of 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?

5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide is sourced from PubChem (CID 93319001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).