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

C30H25FN2O6 — CID 98423565

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

5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide (PubChem CID 98423565) has the molecular formula C30H25FN2O6 and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
• PubChem CID: 98423565
• Molecular Formula: C30H25FN2O6
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.17
• IUPAC Name: 5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)cc4)cc32)o1)c1ccccc1
• InChI: InChI=1S/C30H25FN2O6/c1-19(20-5-3-2-4-6-20)32-30(36)28-14-12-24(39-28)16-33-25-15-21(7-13-27(25)38-18-29(33)35)26(34)17-37-23-10-8-22(31)9-11-23/h2-15,19H,16-18H2,1H3,(H,32,36)/t19-/m1/s1
• InChIKey: YOHADKLTDSXVOR-LJQANCHMSA-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-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?

The IUPAC name of 5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide (CID 98423565) is 5-[[6-[2-(4-fluorophenoxy)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-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?

The canonical SMILES for 5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide is C[C@@H](NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)cc4)cc32)o1)c1ccccc1.

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

The InChIKey is YOHADKLTDSXVOR-LJQANCHMSA-N. The full InChI is InChI=1S/C30H25FN2O6/c1-19(20-5-3-2-4-6-20)32-30(36)28-14-12-24(39-28)16-33-25-15-21(7-13-27(25)38-18-29(33)35)26(34)17-37-23-10-8-22(31)9-11-23/h2-15,19H,16-18H2,1H3,(H,32,36)/t19-/m1/s1.

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

5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-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-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide is sourced from PubChem (CID 98423565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).