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

C28H28F3NO4 — CID 68727322

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

(6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one (PubChem CID 68727322) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one
• PubChem CID: 68727322
• Molecular Formula: C28H28F3NO4
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.20
• IUPAC Name: (6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2)c(F)c1)N1CC[C@](CCOCCO)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C28H28F3NO4/c1-19(21-4-11-25(26(31)18-21)20-2-7-23(29)8-3-20)32-14-12-28(36-27(32)34,13-16-35-17-15-33)22-5-9-24(30)10-6-22/h2-11,18-19,33H,12-17H2,1H3/t19-,28-/m0/s1
• InChIKey: SLJOBPVXFYIVPR-VKGTZQKMSA-N
• XLogP: 5.97
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one (CID 68727322) is (6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one.

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

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

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

The InChIKey is SLJOBPVXFYIVPR-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-19(21-4-11-25(26(31)18-21)20-2-7-23(29)8-3-20)32-14-12-28(36-27(32)34,13-16-35-17-15-33)22-5-9-24(30)10-6-22/h2-11,18-19,33H,12-17H2,1H3/t19-,28-/m0/s1.

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

(6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one has a molecular weight of 499.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 68727322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).