1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one

C30H39FN4O3Si — CID 23929895

About 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one

1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one (PubChem CID 23929895) has the molecular formula C30H39FN4O3Si and a molecular weight of 550.75 g/mol. Its IUPAC name is 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one
• PubChem CID: 23929895
• Molecular Formula: C30H39FN4O3Si
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.28
• IUPAC Name: 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@H]1CCc1cccc(N2CCC2=O)c1
• InChI: InChI=1S/C30H39FN4O3Si/c1-21-27(13-12-22-8-7-11-24(18-22)35-17-15-29(35)37)38-28(30(21)39(2,3)31)14-16-34-19-26(32-33-34)25(20-36)23-9-5-4-6-10-23/h4-11,18-19,21,25,27-28,30,36H,12-17,20H2,1-3H3/t21-,25?,27+,28-,30+/m0/s1
• InChIKey: GUWFTZBKLGPPGI-TXRDTQNKSA-N
• XLogP: 5.11
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one?

The IUPAC name of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one (CID 23929895) is 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one.

What is the SMILES notation for 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one?

The canonical SMILES for 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@H]1CCc1cccc(N2CCC2=O)c1.

What is the InChIKey of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one?

The InChIKey is GUWFTZBKLGPPGI-TXRDTQNKSA-N. The full InChI is InChI=1S/C30H39FN4O3Si/c1-21-27(13-12-22-8-7-11-24(18-22)35-17-15-29(35)37)38-28(30(21)39(2,3)31)14-16-34-19-26(32-33-34)25(20-36)23-9-5-4-6-10-23/h4-11,18-19,21,25,27-28,30,36H,12-17,20H2,1-3H3/t21-,25?,27+,28-,30+/m0/s1.

What are the key properties of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one?

1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one has a molecular weight of 550.75 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azetidin-2-one is sourced from PubChem (CID 23929895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).