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

C29H26F3N3O2 — CID 66856737

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

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-1,3-oxazinan-2-one (PubChem CID 66856737) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-1,3-oxazinan-2-one
• PubChem CID: 66856737
• Molecular Formula: C29H26F3N3O2
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCn2ccnc2)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C29H26F3N3O2/c1-20(21-2-4-22(5-3-21)26-11-10-25(31)18-27(26)32)35-16-13-29(37-28(35)36,12-15-34-17-14-33-19-34)23-6-8-24(30)9-7-23/h2-11,14,17-20H,12-13,15-16H2,1H3/t20-,29?/m0/s1
• InChIKey: NMWHUZRIBWZTKT-OORIHMLWSA-N
• XLogP: 6.86
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-1,3-oxazinan-2-one (CID 66856737) is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-1,3-oxazinan-2-one?

The canonical SMILES for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCn2ccnc2)(c2ccc(F)cc2)OC1=O.

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

The InChIKey is NMWHUZRIBWZTKT-OORIHMLWSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c1-20(21-2-4-22(5-3-21)26-11-10-25(31)18-27(26)32)35-16-13-29(37-28(35)36,12-15-34-17-14-33-19-34)23-6-8-24(30)9-7-23/h2-11,14,17-20H,12-13,15-16H2,1H3/t20-,29?/m0/s1.

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

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-imidazol-1-ylethyl)-1,3-oxazinan-2-one has a molecular weight of 505.54 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-imidazol-1-ylethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 66856737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).