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

C27H24F2N2O5 — CID 93319270

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

(2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 93319270) has the molecular formula C27H24F2N2O5 and a molecular weight of 494.49 g/mol. Its IUPAC name is (2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
• PubChem CID: 93319270
• Molecular Formula: C27H24F2N2O5
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.17
• IUPAC Name: (2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
• SMILES: C[C@@H](NC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21)c1ccccc1
• InChI: InChI=1S/C27H24F2N2O5/c1-16(18-6-4-3-5-7-18)30-27(34)17(2)31-23-12-19(8-11-25(23)36-15-26(31)33)24(32)14-35-20-9-10-21(28)22(29)13-20/h3-13,16-17H,14-15H2,1-2H3,(H,30,34)/t16-,17+/m1/s1
• InChIKey: LWIUCUGOTIXVLJ-SJORKVTESA-N
• XLogP: 4.22
• 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	494.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide (CID 93319270) is (2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide.

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

The canonical SMILES for (2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide is C[C@@H](NC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21)c1ccccc1.

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

The InChIKey is LWIUCUGOTIXVLJ-SJORKVTESA-N. The full InChI is InChI=1S/C27H24F2N2O5/c1-16(18-6-4-3-5-7-18)30-27(34)17(2)31-23-12-19(8-11-25(23)36-15-26(31)33)24(32)14-35-20-9-10-21(28)22(29)13-20/h3-13,16-17H,14-15H2,1-2H3,(H,30,34)/t16-,17+/m1/s1.

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

(2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 494.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 93319270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).