3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate

C27H28F2NO6P — CID 66857733

About 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate

3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate (PubChem CID 66857733) has the molecular formula C27H28F2NO6P and a molecular weight of 531.49 g/mol. Its IUPAC name is 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate
• PubChem CID: 66857733
• Molecular Formula: C27H28F2NO6P
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.16
• IUPAC Name: 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCCOP(=O)(O)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C27H28F2NO6P/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(36-26(30)31,22-6-3-2-4-7-22)14-5-17-35-37(32,33)34/h2-4,6-13,18-19H,5,14-17H2,1H3,(H2,32,33,34)/t19-,27-/m0/s1
• InChIKey: GZFZXHRKAMTMOX-PPHZAIPVSA-N
• XLogP: 6.32
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate?

The IUPAC name of 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate (CID 66857733) is 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate.

What is the SMILES notation for 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate?

The canonical SMILES for 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCCOP(=O)(O)O)(c2ccccc2)OC1=O.

What is the InChIKey of 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate?

The InChIKey is GZFZXHRKAMTMOX-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H28F2NO6P/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(36-26(30)31,22-6-3-2-4-7-22)14-5-17-35-37(32,33)34/h2-4,6-13,18-19H,5,14-17H2,1H3,(H2,32,33,34)/t19-,27-/m0/s1.

What are the key properties of 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate?

3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate has a molecular weight of 531.49 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate is sourced from PubChem (CID 66857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).