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

C26H25F2NO3 — CID 53473233

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

(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (PubChem CID 53473233) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
• PubChem CID: 53473233
• Molecular Formula: C26H25F2NO3
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.18
• IUPAC Name: (6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
• InChIKey: XKUYBHWZCQUCGO-QYBDOPJKSA-N
• XLogP: 5.81
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (CID 53473233) is (6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.

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

The canonical SMILES for (6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O.

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

The InChIKey is XKUYBHWZCQUCGO-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1.

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

(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one has a molecular weight of 437.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 53473233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).