2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate

C27H26F3NO5S — CID 86649947

About 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate

2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate (PubChem CID 86649947) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate
• PubChem CID: 86649947
• Molecular Formula: C27H26F3NO5S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.15
• IUPAC Name: 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCOS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C27H26F3NO5S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)31-15-13-27(36-26(31)32,14-16-35-37(2,33)34)21-7-9-22(28)10-8-21/h3-12,17-18H,13-16H2,1-2H3/t18-,27-/m0/s1
• InChIKey: USUVPHZJTCISJV-MYUZEXMDSA-N
• XLogP: 5.94
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate (CID 86649947) is 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate.

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

The canonical SMILES for 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCOS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.

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

The InChIKey is USUVPHZJTCISJV-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)31-15-13-27(36-26(31)32,14-16-35-37(2,33)34)21-7-9-22(28)10-8-21/h3-12,17-18H,13-16H2,1-2H3/t18-,27-/m0/s1.

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

2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate has a molecular weight of 533.57 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate is sourced from PubChem (CID 86649947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).