(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide

C28H27FN2O5 — CID 93319066

About (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide

(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 93319066) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
• PubChem CID: 93319066
• Molecular Formula: C28H27FN2O5
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.19
• IUPAC Name: (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
• SMILES: Cc1cc(F)ccc1OCC(=O)c1ccc2c(c1)N([C@H](C)C(=O)N[C@H](C)c1ccccc1)C(=O)CO2
• InChI: InChI=1S/C28H27FN2O5/c1-17-13-22(29)10-12-25(17)35-15-24(32)21-9-11-26-23(14-21)31(27(33)16-36-26)19(3)28(34)30-18(2)20-7-5-4-6-8-20/h4-14,18-19H,15-16H2,1-3H3,(H,30,34)/t18-,19-/m1/s1
• InChIKey: BDAOYQZXLMFYFU-RTBURBONSA-N
• XLogP: 4.39
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide (CID 93319066) is (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide.

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

The canonical SMILES for (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide is Cc1cc(F)ccc1OCC(=O)c1ccc2c(c1)N([C@H](C)C(=O)N[C@H](C)c1ccccc1)C(=O)CO2.

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

The InChIKey is BDAOYQZXLMFYFU-RTBURBONSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-17-13-22(29)10-12-25(17)35-15-24(32)21-9-11-26-23(14-21)31(27(33)16-36-26)19(3)28(34)30-18(2)20-7-5-4-6-8-20/h4-14,18-19H,15-16H2,1-3H3,(H,30,34)/t18-,19-/m1/s1.

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

(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 490.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 93319066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).