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

C27H24F3NO3 — CID 66857212

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

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one (PubChem CID 66857212) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one
• PubChem CID: 66857212
• Molecular Formula: C27H24F3NO3
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.17
• IUPAC Name: 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one
• SMILES: CC(=O)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
• InChI: InChI=1S/C27H24F3NO3/c1-17(32)16-27(21-7-9-22(28)10-8-21)13-14-31(26(33)34-27)18(2)19-3-5-20(6-4-19)24-12-11-23(29)15-25(24)30/h3-12,15,18H,13-14,16H2,1-2H3/t18-,27?/m0/s1
• InChIKey: NDJIIYAAWZLVPP-HSYKDVHTSA-N
• XLogP: 6.55
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one (CID 66857212) is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one is CC(=O)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.

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

The InChIKey is NDJIIYAAWZLVPP-HSYKDVHTSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-17(32)16-27(21-7-9-22(28)10-8-21)13-14-31(26(33)34-27)18(2)19-3-5-20(6-4-19)24-12-11-23(29)15-25(24)30/h3-12,15,18H,13-14,16H2,1-2H3/t18-,27?/m0/s1.

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

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one has a molecular weight of 467.49 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 66857212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).