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

C30H25FN2O6 — CID 46034424

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

5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide (PubChem CID 46034424) has the molecular formula C30H25FN2O6 and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
• PubChem CID: 46034424
• Molecular Formula: C30H25FN2O6
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.17
• IUPAC Name: 5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
• SMILES: CC(NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)o1)c1ccccc1
• InChI: InChI=1S/C30H25FN2O6/c1-19(20-7-3-2-4-8-20)32-30(36)28-14-12-22(39-28)16-33-24-15-21(11-13-27(24)38-18-29(33)35)25(34)17-37-26-10-6-5-9-23(26)31/h2-15,19H,16-18H2,1H3,(H,32,36)
• InChIKey: RLZAZQCRWDKMNJ-UHFFFAOYSA-N
• XLogP: 5.10
• 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	528.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide (CID 46034424) is 5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide is CC(NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4F)cc32)o1)c1ccccc1.

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

The InChIKey is RLZAZQCRWDKMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O6/c1-19(20-7-3-2-4-8-20)32-30(36)28-14-12-22(39-28)16-33-24-15-21(11-13-27(24)38-18-29(33)35)25(34)17-37-26-10-6-5-9-23(26)31/h2-15,19H,16-18H2,1H3,(H,32,36).

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

5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 46034424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).