(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

C26H25F3N2O2 — CID 68725761

About (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 68725761) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
• PubChem CID: 68725761
• Molecular Formula: C26H25F3N2O2
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.19
• IUPAC Name: (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2)c(F)c1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C26H25F3N2O2/c1-17(19-4-11-23(24(29)16-19)18-2-7-21(27)8-3-18)31-15-13-26(12-14-30,33-25(31)32)20-5-9-22(28)10-6-20/h2-11,16-17H,12-15,30H2,1H3/t17-,26+/m0/s1
• InChIKey: DCSIFJXKVQRBDX-MRDQGFSESA-N
• XLogP: 5.92
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?

The IUPAC name of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 68725761) is (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

What is the SMILES notation for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?

The canonical SMILES for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)c(F)c1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O.

What is the InChIKey of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?

The InChIKey is DCSIFJXKVQRBDX-MRDQGFSESA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-17(19-4-11-23(24(29)16-19)18-2-7-21(27)8-3-18)31-15-13-26(12-14-30,33-25(31)32)20-5-9-22(28)10-6-20/h2-11,16-17H,12-15,30H2,1H3/t17-,26+/m0/s1.

What are the key properties of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?

(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 454.49 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 68725761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).